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MAYBRIDGE-ZINC02162739

 MMsINC code: MMs02159400
Type: Neutral
Formula: C18H17N5O5
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)NCCCn1ccnc1
InChI:   InChI=1/C18H17N5O5/c24-17(20-8-3-10-22-11-9-19-12-22)13-4-1-2-5-14(13)21-18(25)15-6-7-16(28-15)23(26)27/h1-2,4-7,9,11-12H,3,8,10H2,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=84.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.364 g/mol  logS: -4.8484  SlogP: 2.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253293  Sterimol/B1: 2.44092  Sterimol/B2: 3.20517  Sterimol/B3: 3.99026
  Sterimol/B4: 11.1025  Sterimol/L: 19.085 
 
 Surface and Volume Properties
  Accessible surface: 658.808  Positive charged surface: 386.275  Negative charged surface: 272.533  Volume: 338.625
  Hydrophobic surface: 443.581  Hydrophilic surface: 215.227
 
 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.