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NCID-ZINC01563891

 MMsINC code: MMs02225634
Type: Neutral
Formula: C11H7N5O2
SMILES:   O=C1NC(=O)Nc2ncc(nc12)-c1ncccc1
InChI:   InChI=1/C11H7N5O2/c17-10-8-9(15-11(18)16-10)13-5-7(14-8)6-3-1-2-4-12-6/h1-5H,(H2,13,15,16,17,18)

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Potential Energy
Epot(MMFF94)=42.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.21 g/mol  logS: -0.99164  SlogP: 0.8139  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.8162e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09926  Sterimol/B3: 3.05034
  Sterimol/B4: 5.38877  Sterimol/L: 14.507 
 
 Surface and Volume Properties
  Accessible surface: 415.929  Positive charged surface: 263.052  Negative charged surface: 152.877  Volume: 204.125
  Hydrophobic surface: 200.091  Hydrophilic surface: 215.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.