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ENAMINE-ZINC06934694

 MMsINC code: MMs01712988
Type: Neutral
Formula: C19H20N6O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNc1nc2c(nc1N1CCCC1)cccc2
InChI:   InChI=1/C19H20N6O3/c1-23-17(26)12(18(27)24(2)19(23)28)11-20-15-16(25-9-5-6-10-25)22-14-8-4-3-7-13(14)21-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=109.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.408 g/mol  logS: -2.59028  SlogP: 1.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344781  Sterimol/B1: 3.28574  Sterimol/B2: 3.49929  Sterimol/B3: 4.38782
  Sterimol/B4: 8.12721  Sterimol/L: 15.9803 
 
 Surface and Volume Properties
  Accessible surface: 626.917  Positive charged surface: 456.867  Negative charged surface: 170.049  Volume: 347.875
  Hydrophobic surface: 492.075  Hydrophilic surface: 134.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.