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ENAMINE-ZINC02628368

 MMsINC code: MMs01260485
Type: Neutral
Formula: C19H19N5O5
SMILES:   O(CC(=O)NNC(=O)c1cc2nc(n(c2cc1)CC)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H19N5O5/c1-3-23-12(2)20-14-10-13(8-9-15(14)23)19(26)22-21-18(25)11-29-17-7-5-4-6-16(17)24(27)28/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=114.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.391 g/mol  logS: -5.08366  SlogP: 2.37922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736538  Sterimol/B1: 2.0535  Sterimol/B2: 3.29128  Sterimol/B3: 3.65766
  Sterimol/B4: 6.38929  Sterimol/L: 21.6804 
 
 Surface and Volume Properties
  Accessible surface: 671.296  Positive charged surface: 369.492  Negative charged surface: 301.804  Volume: 353.5
  Hydrophobic surface: 443.435  Hydrophilic surface: 227.861
 
 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.