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IFLAB-ZINC05257936

 MMsINC code: MMs02087043
Type: Neutral
Formula: C14H18N4O5
SMILES:   OC(=O)C(N1CCNCC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H18N4O5/c19-13(16-10-2-1-3-11(8-10)18(22)23)9-12(14(20)21)17-6-4-15-5-7-17/h1-3,8,12,15H,4-7,9H2,(H,16,19)(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=119.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.321 g/mol  logS: -2.06863  SlogP: 0.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707417  Sterimol/B1: 2.52638  Sterimol/B2: 3.35515  Sterimol/B3: 4.31343
  Sterimol/B4: 7.36389  Sterimol/L: 15.3123 
 
 Surface and Volume Properties
  Accessible surface: 535.767  Positive charged surface: 336.839  Negative charged surface: 198.928  Volume: 281.375
  Hydrophobic surface: 310.553  Hydrophilic surface: 225.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.