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CHEMBRIDGE-ZINC00095767

 MMsINC code: MMs00587595
Type: Neutral
Formula: C19H20N6O
SMILES:   O(C)c1ccc(cc1)C=1Nc2n(nnn2)C(C=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H20N6O/c1-24(2)15-8-4-14(5-9-15)18-12-17(20-19-21-22-23-25(18)19)13-6-10-16(26-3)11-7-13/h4-12,18H,1-3H3,(H,20,21,23)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.41 g/mol  logS: -3.86147  SlogP: 2.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101395  Sterimol/B1: 3.03013  Sterimol/B2: 3.7312  Sterimol/B3: 4.48025
  Sterimol/B4: 8.66006  Sterimol/L: 17.282 
 
 Surface and Volume Properties
  Accessible surface: 606.178  Positive charged surface: 393.755  Negative charged surface: 179.129  Volume: 336.375
  Hydrophobic surface: 513.582  Hydrophilic surface: 92.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.