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ENAMINE-ZINC01512979

 MMsINC code: MMs01242358
Type: Neutral
Formula: C10H10ClN3O
SMILES:   Clc1ccc(cc1)C(O)Cn1ncnc1
InChI:   InChI=1/C10H10ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7,10,15H,5H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.663 g/mol  logS: -2.17704  SlogP: 2.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568356  Sterimol/B1: 2.42093  Sterimol/B2: 2.99357  Sterimol/B3: 3.25082
  Sterimol/B4: 4.82295  Sterimol/L: 14.3371 
 
 Surface and Volume Properties
  Accessible surface: 421.211  Positive charged surface: 237.515  Negative charged surface: 183.696  Volume: 203.875
  Hydrophobic surface: 311.337  Hydrophilic surface: 109.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.