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IFLAB-ZINC05258500

 MMsINC code: MMs02087575
Type: Neutral
Formula: C14H19ClN4O5
SMILES:   Clc1ccc(NC(=O)CC(NCCN(C)C)C(O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H19ClN4O5/c1-18(2)6-5-16-11(14(21)22)8-13(20)17-9-3-4-10(15)12(7-9)19(23)24/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,20)(H,21,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8593 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: 0.110188  Sterimol/B1: 2.6666  Sterimol/B2: 2.79374  Sterimol/B3: 5.51549
  Sterimol/B4: 8.76321  Sterimol/L: 15.5063 
 
 Surface and Volume Properties
  Accessible surface: 604.281  Positive charged surface: 370.753  Negative charged surface: 233.528  Volume: 309.125
  Hydrophobic surface: 401.057  Hydrophilic surface: 203.224
 
 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.