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SIAL-ZINC00001761

 MMsINC code: MMs03911703
Type: Ionized
Formula: C16H22N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCCCC3)c2nc1
InChI:   InChI=1/C16H22N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-23H,1-6H2,(H,17,18,20)/q-1/t10-,12-,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -2.58092  SlogP: 0.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497659  Sterimol/B1: 2.097  Sterimol/B2: 2.64478  Sterimol/B3: 5.11796
  Sterimol/B4: 6.05457  Sterimol/L: 17.8234 
 
 Surface and Volume Properties
  Accessible surface: 592.14  Positive charged surface: 442.563  Negative charged surface: 149.577  Volume: 315.875
  Hydrophobic surface: 380.03  Hydrophilic surface: 212.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03911702
SIAL-ZINC00001761