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NCID-ZINC01718613

 MMsINC code: MMs02343918
Type: Ionized
Formula: C11H7N6O3-
SMILES:   O=C1N=C(N=C2NN(N=C12)c1ccc(cc1)C(=O)[O-])N
InChI:   InChI=1/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)/p-1

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Potential Energy
Epot(MMFF94)=27.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.216 g/mol  logS: -3.15521  SlogP: -2.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25444e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09789  Sterimol/B3: 3.54982
  Sterimol/B4: 4.84902  Sterimol/L: 15.9314 
 
 Surface and Volume Properties
  Accessible surface: 453.315  Positive charged surface: 224.033  Negative charged surface: 229.282  Volume: 220.25
  Hydrophobic surface: 138.715  Hydrophilic surface: 314.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02343917
NCID-ZINC01718613