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ASINEX-ZINC01351040

MMsINC code: MMs00242944

Type: Neutral
Formula: C17H15N9O
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC)c1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C17H15N9O/c1-2-26-21-16(20-23-26)14-8-3-4-9-15(14)19-17(27)12-6-5-7-13(10-12)25-11-18-22-24-25/h3-11H,2H2,1H3,(H,19,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.369 g/mol  logS: -3.88078  SlogP: 1.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405336  Sterimol/B1: 2.125  Sterimol/B2: 2.20398  Sterimol/B3: 4.53891
  Sterimol/B4: 9.91675  Sterimol/L: 16.9621 
 
 Surface and Volume Properties
  Accessible surface: 602.525  Positive charged surface: 313.549  Negative charged surface: 254.561  Volume: 323.875
  Hydrophobic surface: 453.853  Hydrophilic surface: 148.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.