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CHEMBRIDGE-ZINC04754689

 MMsINC code: MMs00784355
Type: Neutral
Formula: C18H20N6O4
SMILES:   o1nc2c(n1)c(N(CC)CC)cc(Nc1ccc(NC(=O)C)cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C18H20N6O4/c1-4-23(5-2)15-10-14(18(24(26)27)17-16(15)21-28-22-17)20-13-8-6-12(7-9-13)19-11(3)25/h6-10,20H,4-5H2,1-3H3,(H,19,25)

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Potential Energy
Epot(MMFF94)=208.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.396 g/mol  logS: -5.04136  SlogP: 3.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122882  Sterimol/B1: 2.45062  Sterimol/B2: 3.93236  Sterimol/B3: 5.95149
  Sterimol/B4: 8.1222  Sterimol/L: 15.9518 
 
 Surface and Volume Properties
  Accessible surface: 619.864  Positive charged surface: 348.13  Negative charged surface: 271.734  Volume: 343.5
  Hydrophobic surface: 346.203  Hydrophilic surface: 273.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.