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PUBCHEM-ZINC02387169

 MMsINC code: MMs02886635
Type: Neutral
Formula: C11H10N4O
SMILES:   ONc1nc2c3c(nccc3)ccc2n1C
InChI:   InChI=1/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.228 g/mol  logS: -2.41314  SlogP: 2.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723277  Sterimol/B1: 2.1027  Sterimol/B2: 2.51281  Sterimol/B3: 3.00762
  Sterimol/B4: 6.21926  Sterimol/L: 12.2188 
 
 Surface and Volume Properties
  Accessible surface: 411.608  Positive charged surface: 276.269  Negative charged surface: 129.775  Volume: 198.375
  Hydrophobic surface: 277.04  Hydrophilic surface: 134.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.