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CHEMBRIDGE-ZINC00186500

 MMsINC code: MMs00594032
Type: Neutral
Formula: C16H15N5O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C16H15N5O2/c22-15-13(9-5-1-3-7-11(9)17-15)20-21-16(23)14-10-6-2-4-8-12(10)18-19-14/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,21,23)(H,17,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.329 g/mol  logS: -3.86565  SlogP: 1.37464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935186  Sterimol/B1: 2.50072  Sterimol/B2: 2.92755  Sterimol/B3: 2.98016
  Sterimol/B4: 6.21716  Sterimol/L: 17.9849 
 
 Surface and Volume Properties
  Accessible surface: 548.343  Positive charged surface: 359.809  Negative charged surface: 188.535  Volume: 280
  Hydrophobic surface: 344.908  Hydrophilic surface: 203.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.