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NCID-ZINC01857572

 MMsINC code: MMs02372576
Type: Neutral
Formula: C11H9N3O2
SMILES:   O=C1NC(=O)Nc2[nH]c3c(c12)cc(cc3)C
InChI:   InChI=1/C11H9N3O2/c1-5-2-3-7-6(4-5)8-9(12-7)13-11(16)14-10(8)15/h2-4H,1H3,(H3,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.69487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.212 g/mol  logS: -3.01298  SlogP: 1.75162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00754927  Sterimol/B1: 2.10322  Sterimol/B2: 2.51219  Sterimol/B3: 3.25157
  Sterimol/B4: 5.59704  Sterimol/L: 13.0458 
 
 Surface and Volume Properties
  Accessible surface: 395.421  Positive charged surface: 214.034  Negative charged surface: 175.479  Volume: 188.5
  Hydrophobic surface: 220.809  Hydrophilic surface: 174.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.