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ASINEX-ZINC00117203

 MMsINC code: MMs00077539
Type: Neutral
Formula: C14H14N6O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccncc1)C
InChI:   InChI=1/C14H14N6O3/c1-18-12-11(13(22)19(2)14(18)23)20(8-16-12)7-10(21)17-9-3-5-15-6-4-9/h3-6,8H,7H2,1-2H3,(H,15,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.305 g/mol  logS: -1.42662  SlogP: 0.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997989  Sterimol/B1: 2.5424  Sterimol/B2: 4.13317  Sterimol/B3: 5.11267
  Sterimol/B4: 5.8321  Sterimol/L: 15.8784 
 
 Surface and Volume Properties
  Accessible surface: 531.57  Positive charged surface: 416.148  Negative charged surface: 115.422  Volume: 274.625
  Hydrophobic surface: 391.95  Hydrophilic surface: 139.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.