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ASINEX-ZINC00062409

 MMsINC code: MMs00067296
Type: Neutral
Formula: C12H12N6
SMILES:   n1n-2c(-n3nc(cc3-n3nc(cc-23)C)C)cc1C
InChI:   InChI=1/C12H12N6/c1-7-4-10-16(13-7)11-5-8(2)15-18(11)12-6-9(3)14-17(10)12/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -2.07506  SlogP: 1.48236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215626  Sterimol/B1: 2.09841  Sterimol/B2: 2.36264  Sterimol/B3: 2.51212
  Sterimol/B4: 10.1536  Sterimol/L: 12.4287 
 
 Surface and Volume Properties
  Accessible surface: 465.821  Positive charged surface: 260.79  Negative charged surface: 205.031  Volume: 222.875
  Hydrophobic surface: 385.919  Hydrophilic surface: 79.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.