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ASINEX-ZINC00182719

 MMsINC code: MMs00086751
Type: Neutral
Formula: C12H11N5O
SMILES:   Oc1ccc(NC=2n3ncnc3N=C(C=2)C)cc1
InChI:   InChI=1/C12H11N5O/c1-8-6-11(17-12(15-8)13-7-14-17)16-9-2-4-10(18)5-3-9/h2-7,16,18H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -2.94715  SlogP: 2.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122611  Sterimol/B1: 2.4271  Sterimol/B2: 2.81474  Sterimol/B3: 4.27817
  Sterimol/B4: 6.95949  Sterimol/L: 13.3348 
 
 Surface and Volume Properties
  Accessible surface: 450.99  Positive charged surface: 290.574  Negative charged surface: 160.415  Volume: 222.5
  Hydrophobic surface: 277.255  Hydrophilic surface: 173.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.