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NANOSIN-ZINC01513405

 MMsINC code: MMs02197786
Type: Tautomer
Formula: C11H12N4O
SMILES:   O=C1N(CCC1)Cc1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C11H12N4O/c16-11-2-1-5-15(11)7-10-13-8-3-4-12-6-9(8)14-10/h3-4,6,12H,1-2,5,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -0.65093  SlogP: 1.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791027  Sterimol/B1: 2.97567  Sterimol/B2: 3.32174  Sterimol/B3: 4.07982
  Sterimol/B4: 4.96518  Sterimol/L: 13.28 
 
 Surface and Volume Properties
  Accessible surface: 426.479  Positive charged surface: 279.375  Negative charged surface: 147.104  Volume: 204.75
  Hydrophobic surface: 323.816  Hydrophilic surface: 102.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02197785
NANOSIN-ZINC01513405