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IBS-ZINC05216318

 MMsINC code: MMs01932096
Type: Neutral
Formula: C12H13ClN6O3
SMILES:   Clc1ccc(Nc2nc(NCCO)c([N+](=O)[O-])c(n2)N)cc1
InChI:   InChI=1/C12H13ClN6O3/c13-7-1-3-8(4-2-7)16-12-17-10(14)9(19(21)22)11(18-12)15-5-6-20/h1-4,20H,5-6H2,(H4,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.728 g/mol  logS: -3.97164  SlogP: 1.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309424  Sterimol/B1: 2.11685  Sterimol/B2: 3.78911  Sterimol/B3: 4.38352
  Sterimol/B4: 5.10908  Sterimol/L: 17.0562 
 
 Surface and Volume Properties
  Accessible surface: 547.421  Positive charged surface: 307.19  Negative charged surface: 240.231  Volume: 269
  Hydrophobic surface: 298.993  Hydrophilic surface: 248.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.