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ASINEX-ZINC00248214

 MMsINC code: MMs00098994
Type: Neutral
Formula: C12H12N6
SMILES:   [nH]1c2c(c3nnc(nc13)NN=C(C)C)cccc2
InChI:   InChI=1/C12H12N6/c1-7(2)15-17-12-14-11-10(16-18-12)8-5-3-4-6-9(8)13-11/h3-6H,1-2H3,(H2,13,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -3.91983  SlogP: 2.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00584038  Sterimol/B1: 2.09742  Sterimol/B2: 2.513  Sterimol/B3: 2.72427
  Sterimol/B4: 5.24137  Sterimol/L: 16.2357 
 
 Surface and Volume Properties
  Accessible surface: 473.429  Positive charged surface: 275.321  Negative charged surface: 191.701  Volume: 224.625
  Hydrophobic surface: 345.477  Hydrophilic surface: 127.952
 
 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.