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PUBCHEM-ZINC06385184

 MMsINC code: MMs03699417
Type: Neutral
Formula: C14H13ClN4O
SMILES:   Clc1nc2N(c3ncccc3C(=O)Nc2c(c1)C)CC
InChI:   InChI=1/C14H13ClN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.738 g/mol  logS: -3.10011  SlogP: 3.16212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305676  Sterimol/B1: 2.11203  Sterimol/B2: 2.46495  Sterimol/B3: 6.91268
  Sterimol/B4: 6.91598  Sterimol/L: 11.7299 
 
 Surface and Volume Properties
  Accessible surface: 485.299  Positive charged surface: 269.208  Negative charged surface: 216.09  Volume: 258
  Hydrophobic surface: 380.739  Hydrophilic surface: 104.56
 
 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.