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ASINEX-ZINC04384579

 MMsINC code: MMs00329335
Type: Tautomer
Formula: C9H11N5
SMILES:   [nH]1nc(nc1CCN)-c1ccncc1
InChI:   InChI=1/C9H11N5/c10-4-1-8-12-9(14-13-8)7-2-5-11-6-3-7/h2-3,5-6H,1,4,10H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.222 g/mol  logS: -0.96911  SlogP: 0.36787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272697  Sterimol/B1: 2.64867  Sterimol/B2: 3.23772  Sterimol/B3: 3.33945
  Sterimol/B4: 5.20465  Sterimol/L: 13.4618 
 
 Surface and Volume Properties
  Accessible surface: 400.907  Positive charged surface: 316.116  Negative charged surface: 84.7902  Volume: 182.5
  Hydrophobic surface: 251.645  Hydrophilic surface: 149.262
 
 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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Parent related molecule:


MMs00329334
ASINEX-ZINC04384579