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NCID-ZINC01645545

 MMsINC code: MMs02286377
Type: Neutral
Formula: C15H12ClN3O3
SMILES:   ClCc1ccccc1Cn1nc(O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C15H12ClN3O3/c16-8-10-3-1-2-4-11(10)9-18-14-6-5-12(19(21)22)7-13(14)15(20)17-18/h1-7H,8-9H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.732 g/mol  logS: -4.80789  SlogP: 3.97  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108374  Sterimol/B1: 2.54391  Sterimol/B2: 2.84803  Sterimol/B3: 4.33723
  Sterimol/B4: 7.73722  Sterimol/L: 13.7015 
 
 Surface and Volume Properties
  Accessible surface: 497.125  Positive charged surface: 227.929  Negative charged surface: 263.658  Volume: 272.125
  Hydrophobic surface: 286.492  Hydrophilic surface: 210.633
 
 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.