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ASINEX-ZINC00793776

 MMsINC code: MMs00165970
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(CC(=O)N\N=C/1\c2c(N(C)C\1=O)cccc2)c1c(cc([N+](=O)[O-])cc1C
)C
InChI:   InChI=1/C19H18N4O5/c1-11-8-13(23(26)27)9-12(2)18(11)28-10-16(24)20-21-17-14-6-4-5-7-15(14)22(3)19(17)25/h4-9H,10H2,1-3H3,(H,20,24)/b21-17-

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Potential Energy
Epot(MMFF94)=136.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -5.26988  SlogP: 2.08734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693881  Sterimol/B1: 2.23976  Sterimol/B2: 4.08458  Sterimol/B3: 5.68506
  Sterimol/B4: 7.24915  Sterimol/L: 20.1531 
 
 Surface and Volume Properties
  Accessible surface: 647.279  Positive charged surface: 356.477  Negative charged surface: 290.803  Volume: 344.125
  Hydrophobic surface: 459.695  Hydrophilic surface: 187.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.