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PUBCHEM-ZINC04214883

 MMsINC code: MMs03102058
Type: Neutral
Formula: C14H15ClN4O2
SMILES:   Clc1nc(nc(Nc2cccc(C)c2C)c1)NCC(O)=O
InChI:   InChI=1/C14H15ClN4O2/c1-8-4-3-5-10(9(8)2)17-12-6-11(15)18-14(19-12)16-7-13(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H2,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.753 g/mol  logS: -4.2933  SlogP: 2.98694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303363  Sterimol/B1: 2.36387  Sterimol/B2: 3.36035  Sterimol/B3: 3.45983
  Sterimol/B4: 7.83081  Sterimol/L: 15.4388 
 
 Surface and Volume Properties
  Accessible surface: 537.688  Positive charged surface: 296.779  Negative charged surface: 240.909  Volume: 275.375
  Hydrophobic surface: 372.629  Hydrophilic surface: 165.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03102059
PUBCHEM-ZINC04214883