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CHEMBRIDGE-ZINC00248216

 MMsINC code: MMs00598167
Type: Neutral
Formula: C13H14N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C(/CC)\C)cccc2
InChI:   InChI=1/C13H14N6/c1-3-8(2)16-18-13-15-12-11(17-19-13)9-6-4-5-7-10(9)14-12/h4-7H,3H2,1-2H3,(H2,14,15,18,19)/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.297 g/mol  logS: -4.1216  SlogP: 2.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143812  Sterimol/B1: 2.33751  Sterimol/B2: 3.05166  Sterimol/B3: 3.60861
  Sterimol/B4: 4.94405  Sterimol/L: 17.0035 
 
 Surface and Volume Properties
  Accessible surface: 496.82  Positive charged surface: 301.393  Negative charged surface: 190.596  Volume: 244.75
  Hydrophobic surface: 348.981  Hydrophilic surface: 147.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.