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PUBCHEM-ZINC02915934

 MMsINC code: MMs02958846
Type: Neutral
Formula: C17H11Cl2N5O2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1n2ncnc2NC(=C1)c1ccc(Cl)cc1
InChI:   InChI=1/C17H11Cl2N5O2/c18-12-4-1-10(2-5-12)14-8-15(23-17(22-14)20-9-21-23)11-3-6-13(19)16(7-11)24(25)26/h1-9,15H,(H,20,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=107.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.214 g/mol  logS: -6.79041  SlogP: 4.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120231  Sterimol/B1: 3.98011  Sterimol/B2: 4.15052  Sterimol/B3: 4.9783
  Sterimol/B4: 6.25491  Sterimol/L: 16.4337 
 
 Surface and Volume Properties
  Accessible surface: 583.424  Positive charged surface: 240.384  Negative charged surface: 343.04  Volume: 316.875
  Hydrophobic surface: 404.849  Hydrophilic surface: 178.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.