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IBS-ZINC04737006

 MMsINC code: MMs01891037
Type: Neutral
Formula: C19H20N4O2
SMILES:   OC=1CC(CC(=O)C=1\C=N\Nc1nc(cc(n1)C)C)c1ccccc1
InChI:   InChI=1/C19H20N4O2/c1-12-8-13(2)22-19(21-12)23-20-11-16-17(24)9-15(10-18(16)25)14-6-4-3-5-7-14/h3-8,11,15,24H,9-10H2,1-2H3,(H,21,22,23)/b20-11+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.50784  SlogP: 3.44994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310994  Sterimol/B1: 1.9832  Sterimol/B2: 3.44283  Sterimol/B3: 3.9619
  Sterimol/B4: 8.30271  Sterimol/L: 19.6212 
 
 Surface and Volume Properties
  Accessible surface: 615.575  Positive charged surface: 395.473  Negative charged surface: 220.102  Volume: 325.625
  Hydrophobic surface: 473.662  Hydrophilic surface: 141.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.