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IFLAB-ZINC05251514

 MMsINC code: MMs02083230
Type: Neutral
Formula: C15H20N4O5
SMILES:   O1CCN(CC1)CCCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H20N4O5/c20-14(16-5-2-6-18-7-9-24-10-8-18)15(21)17-12-3-1-4-13(11-12)19(22)23/h1,3-4,11H,2,5-10H2,(H,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=96.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.348 g/mol  logS: -2.94091  SlogP: 0.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279019  Sterimol/B1: 2.103  Sterimol/B2: 2.43611  Sterimol/B3: 4.47447
  Sterimol/B4: 5.73184  Sterimol/L: 20.9272 
 
 Surface and Volume Properties
  Accessible surface: 602.597  Positive charged surface: 398.247  Negative charged surface: 204.35  Volume: 304
  Hydrophobic surface: 407.217  Hydrophilic surface: 195.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02083231
IFLAB-ZINC05251514