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PUBCHEM-ZINC06522074

 MMsINC code: MMs03780457
Type: Neutral
Formula: C15H13ClN4O
SMILES:   Clc1nc2N(c3ncccc3C(=O)Nc2c(c1)C)C1CC1
InChI:   InChI=1/C15H13ClN4O/c1-8-7-11(16)18-14-12(8)19-15(21)10-3-2-6-17-13(10)20(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.749 g/mol  logS: -3.32528  SlogP: 3.30462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206298  Sterimol/B1: 3.54207  Sterimol/B2: 4.14245  Sterimol/B3: 4.70598
  Sterimol/B4: 6.39291  Sterimol/L: 11.799 
 
 Surface and Volume Properties
  Accessible surface: 499.637  Positive charged surface: 271.396  Negative charged surface: 228.241  Volume: 266
  Hydrophobic surface: 387.295  Hydrophilic surface: 112.342
 
 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.