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IBS-ZINC02410153

 MMsINC code: MMs01854937
Type: Neutral
Formula: C12H12N4O
SMILES:   OCCNc1ncnc2c1[nH]c1c2cccc1
InChI:   InChI=1/C12H12N4O/c17-6-5-13-12-11-10(14-7-15-12)8-3-1-2-4-9(8)16-11/h1-4,7,16-17H,5-6H2,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.2983  SlogP: 1.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149423  Sterimol/B1: 2.60227  Sterimol/B2: 2.71624  Sterimol/B3: 4.26152
  Sterimol/B4: 5.5684  Sterimol/L: 14.375 
 
 Surface and Volume Properties
  Accessible surface: 450.168  Positive charged surface: 309.072  Negative charged surface: 135.252  Volume: 214.875
  Hydrophobic surface: 295.764  Hydrophilic surface: 154.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.