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IFLAB-ZINC05258574

 MMsINC code: MMs02087645
Type: Neutral
Formula: C15H22N4O6
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCN(C)C)C(O)=O
InChI:   InChI=1/C15H22N4O6/c1-18(2)7-6-16-12(15(21)22)9-14(20)17-11-8-10(19(23)24)4-5-13(11)25-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=104.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.363 g/mol  logS: -1.97017  SlogP: 0.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267622  Sterimol/B1: 2.16442  Sterimol/B2: 3.60621  Sterimol/B3: 6.20876
  Sterimol/B4: 6.98677  Sterimol/L: 16.381 
 
 Surface and Volume Properties
  Accessible surface: 622.437  Positive charged surface: 439.591  Negative charged surface: 182.846  Volume: 319.875
  Hydrophobic surface: 406.7  Hydrophilic surface: 215.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.