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CHEMBRIDGE-ZINC00081845

 MMsINC code: MMs00586672
Type: Neutral
Formula: C19H19N5O2
SMILES:   O1CCN(CC1)c1ncnc(NC(=O)Nc2c3c(ccc2)cccc3)c1
InChI:   InChI=1/C19H19N5O2/c25-19(22-16-7-3-5-14-4-1-2-6-15(14)16)23-17-12-18(21-13-20-17)24-8-10-26-11-9-24/h1-7,12-13H,8-11H2,(H2,20,21,22,23,25)

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Potential Energy
Epot(MMFF94)=110.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.394 g/mol  logS: -4.8742  SlogP: 3.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216067  Sterimol/B1: 2.55514  Sterimol/B2: 3.2266  Sterimol/B3: 3.92281
  Sterimol/B4: 6.52961  Sterimol/L: 19.0652 
 
 Surface and Volume Properties
  Accessible surface: 600.849  Positive charged surface: 423.13  Negative charged surface: 167.362  Volume: 328.125
  Hydrophobic surface: 466.196  Hydrophilic surface: 134.653
 
 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.