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ASINEX-ZINC00248495

 MMsINC code: MMs00099033
Type: Neutral
Formula: C7H8N4
SMILES:   [nH]1nc(N)c2ccc(nc12)C
InChI:   InChI=1/C7H8N4/c1-4-2-3-5-6(8)10-11-7(5)9-4/h2-3H,1H3,(H3,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: -1.99205  SlogP: 0.84852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136573  Sterimol/B1: 2.09807  Sterimol/B2: 2.5121  Sterimol/B3: 3.90117
  Sterimol/B4: 4.20026  Sterimol/L: 10.8855 
 
 Surface and Volume Properties
  Accessible surface: 328.822  Positive charged surface: 216.923  Negative charged surface: 106.604  Volume: 139.625
  Hydrophobic surface: 179.433  Hydrophilic surface: 149.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.