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SIAL-ZINC04543657

 MMsINC code: MMs03921574
Type: Neutral
Formula: C14H17N5O7
SMILES:   O1C(CO)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C14H17N5O7/c1-5(21)24-9-7(3-20)26-13(10(9)25-6(2)22)19-4-16-8-11(19)17-14(15)18-12(8)23/h4,7,9-10,13,20H,3H2,1-2H3,(H3,15,17,18,23)/t7-,9-,10+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.318 g/mol  logS: -1.9018  SlogP: -1.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188434  Sterimol/B1: 2.32508  Sterimol/B2: 3.69718  Sterimol/B3: 5.63044
  Sterimol/B4: 7.60912  Sterimol/L: 14.9231 
 
 Surface and Volume Properties
  Accessible surface: 577.787  Positive charged surface: 383.917  Negative charged surface: 193.87  Volume: 306.375
  Hydrophobic surface: 284.447  Hydrophilic surface: 293.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.