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ASINEX-ZINC00274653

 MMsINC code: MMs00105593
Type: Neutral
Formula: C9H10N4
SMILES:   [nH]1nc(cc1N)-c1ccc(N)cc1
InChI:   InChI=1/C9H10N4/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,10H2,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -1.96912  SlogP: 1.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40886e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09945  Sterimol/B3: 2.47894
  Sterimol/B4: 5.03892  Sterimol/L: 13.1001 
 
 Surface and Volume Properties
  Accessible surface: 370.602  Positive charged surface: 232.991  Negative charged surface: 137.611  Volume: 170
  Hydrophobic surface: 184.036  Hydrophilic surface: 186.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.