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ACROSORGANICS-ZINC01318428

 MMsINC code: MMs00008717
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
InChI:   InChI=1/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -2.80616  SlogP: 0.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453737  Sterimol/B1: 3.51988  Sterimol/B2: 3.55036  Sterimol/B3: 4.0027
  Sterimol/B4: 7.00042  Sterimol/L: 18.0979 
 
 Surface and Volume Properties
  Accessible surface: 619.924  Positive charged surface: 450.827  Negative charged surface: 169.098  Volume: 323.375
  Hydrophobic surface: 378.537  Hydrophilic surface: 241.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00008718
ACROSORGANICS-ZINC01318428