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ENAMINE-ZINC01667962

 MMsINC code: MMs01243232
Type: Tautomer
Formula: C12H12N6
SMILES:   [nH]1c2ncnc(N(N)Cc3ccccc3)c2nc1
InChI:   InChI=1/C12H12N6/c13-18(6-9-4-2-1-3-5-9)12-10-11(15-7-14-10)16-8-17-12/h1-5,7-8H,6,13H2,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -3.32749  SlogP: 1.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100107  Sterimol/B1: 3.58123  Sterimol/B2: 3.69528  Sterimol/B3: 3.928
  Sterimol/B4: 5.41773  Sterimol/L: 14.1843 
 
 Surface and Volume Properties
  Accessible surface: 458.747  Positive charged surface: 325.318  Negative charged surface: 133.429  Volume: 227
  Hydrophobic surface: 303.639  Hydrophilic surface: 155.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01243231
ENAMINE-ZINC01667962