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IBS-ZINC05034231

 MMsINC code: MMs01916799
Type: Neutral
Formula: C18H18ClN5O3
SMILES:   Clc1ccccc1Nc1cc(N2CCC(CC2)C)c2nonc2c1[N+](=O)[O-]
InChI:   InChI=1/C18H18ClN5O3/c1-11-6-8-23(9-7-11)15-10-14(20-13-5-3-2-4-12(13)19)18(24(25)26)17-16(15)21-27-22-17/h2-5,10-11,20H,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=198.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.827 g/mol  logS: -6.18115  SlogP: 4.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111066  Sterimol/B1: 3.71704  Sterimol/B2: 3.76029  Sterimol/B3: 4.90909
  Sterimol/B4: 7.83314  Sterimol/L: 14.4777 
 
 Surface and Volume Properties
  Accessible surface: 589.781  Positive charged surface: 301.853  Negative charged surface: 287.928  Volume: 331.5
  Hydrophobic surface: 387.111  Hydrophilic surface: 202.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.