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CHEMBRIDGE-ZINC04867108

 MMsINC code: MMs00805643
Type: Neutral
Formula: C11H13ClN4O
SMILES:   Clc1ccc(nc1)NC(=O)CN(CCC#N)C
InChI:   InChI=1/C11H13ClN4O/c1-16(6-2-5-13)8-11(17)15-10-4-3-9(12)7-14-10/h3-4,7H,2,6,8H2,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.705 g/mol  logS: -1.53156  SlogP: 1.51898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347605  Sterimol/B1: 2.4335  Sterimol/B2: 2.93484  Sterimol/B3: 4.00722
  Sterimol/B4: 4.82898  Sterimol/L: 17.4539 
 
 Surface and Volume Properties
  Accessible surface: 482.274  Positive charged surface: 307.966  Negative charged surface: 174.308  Volume: 232.5
  Hydrophobic surface: 343.788  Hydrophilic surface: 138.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.