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ASINEX-ZINC00267589

 MMsINC code: MMs00103571
Type: Neutral
Formula: C16H13N5O
SMILES:   Oc1cc2c(cc1NC=1n3ncnc3N=C(C=1)C)cccc2
InChI:   InChI=1/C16H13N5O/c1-10-6-15(21-16(19-10)17-9-18-21)20-13-7-11-4-2-3-5-12(11)8-14(13)22/h2-9,20,22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -4.82503  SlogP: 3.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152121  Sterimol/B1: 2.41537  Sterimol/B2: 4.52658  Sterimol/B3: 5.28476
  Sterimol/B4: 6.50166  Sterimol/L: 14.6714 
 
 Surface and Volume Properties
  Accessible surface: 510.036  Positive charged surface: 310.384  Negative charged surface: 188.813  Volume: 270.25
  Hydrophobic surface: 351.099  Hydrophilic surface: 158.937
 
 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.