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PUBCHEM-ZINC06385196

 MMsINC code: MMs03699430
Type: Neutral
Formula: C13H11ClN4O
SMILES:   Clc1c2NC(=O)c3cccnc3N(c2ncc1)CC
InChI:   InChI=1/C13H11ClN4O/c1-2-18-11-8(4-3-6-15-11)13(19)17-10-9(14)5-7-16-12(10)18/h3-7H,2H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=85.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.711 g/mol  logS: -2.62838  SlogP: 2.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339707  Sterimol/B1: 2.55834  Sterimol/B2: 2.908  Sterimol/B3: 5.42758
  Sterimol/B4: 7.40771  Sterimol/L: 11.832 
 
 Surface and Volume Properties
  Accessible surface: 454.884  Positive charged surface: 270.916  Negative charged surface: 183.968  Volume: 238.25
  Hydrophobic surface: 355.963  Hydrophilic surface: 98.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.