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IFLAB-ZINC04355260

 MMsINC code: MMs02046184
Type: Neutral
Formula: C18H12ClN5O3
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Oc2cc(C)c([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C18H12ClN5O3/c1-11-8-14(6-7-16(11)24(25)26)27-18-15-9-22-23(17(15)20-10-21-18)13-4-2-12(19)3-5-13/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=120.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.779 g/mol  logS: -6.83179  SlogP: 4.47782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402911  Sterimol/B1: 2.41062  Sterimol/B2: 2.51938  Sterimol/B3: 4.93938
  Sterimol/B4: 5.90727  Sterimol/L: 19.8188 
 
 Surface and Volume Properties
  Accessible surface: 613.535  Positive charged surface: 305.606  Negative charged surface: 302.591  Volume: 323.5
  Hydrophobic surface: 479.198  Hydrophilic surface: 134.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.