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PUBCHEM-ZINC06025532

 MMsINC code: MMs03500518
Type: Neutral
Formula: C12H13ClN4O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCC(=O)N
InChI:   InChI=1/C12H13ClN4O/c13-10-3-1-8(2-4-10)12-9(6-16-17-12)5-15-7-11(14)18/h1-4,6,15H,5,7H2,(H2,14,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=52.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.716 g/mol  logS: -2.96945  SlogP: 1.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176591  Sterimol/B1: 2.51849  Sterimol/B2: 4.91023  Sterimol/B3: 5.71898
  Sterimol/B4: 6.26064  Sterimol/L: 11.5746 
 
 Surface and Volume Properties
  Accessible surface: 483.281  Positive charged surface: 280.426  Negative charged surface: 202.855  Volume: 238.75
  Hydrophobic surface: 295.603  Hydrophilic surface: 187.678
 
 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


MMs03500519
PUBCHEM-ZINC06025532