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IFLAB-ZINC05258566

 MMsINC code: MMs02087636
Type: Neutral
Formula: C14H19ClN4O5
SMILES:   Clc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCN(C)C)C(O)=O
InChI:   InChI=1/C14H19ClN4O5/c1-18(2)6-5-16-12(14(21)22)8-13(20)17-11-7-9(19(23)24)3-4-10(11)15/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,17,20)(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.782 g/mol  logS: -2.65408  SlogP: 1.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890048  Sterimol/B1: 2.2353  Sterimol/B2: 3.79303  Sterimol/B3: 5.19851
  Sterimol/B4: 9.36435  Sterimol/L: 14.9469 
 
 Surface and Volume Properties
  Accessible surface: 603.189  Positive charged surface: 363.987  Negative charged surface: 239.202  Volume: 311.375
  Hydrophobic surface: 397.357  Hydrophilic surface: 205.832
 
 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.