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PUBCHEM-ZINC06481344

 MMsINC code: MMs03757726
Type: Neutral
Formula: C15H13ClN4O
SMILES:   Clc1nc2N(C)C(=O)c3cccnc3N(c2cc1)C1CC1
InChI:   InChI=1/C15H13ClN4O/c1-19-14-11(6-7-12(16)18-14)20(9-4-5-9)13-10(15(19)21)3-2-8-17-13/h2-3,6-9H,4-5H2,1H3

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Potential Energy
Epot(MMFF94)=106.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.749 g/mol  logS: -3.05882  SlogP: 3.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396201  Sterimol/B1: 2.67764  Sterimol/B2: 2.94538  Sterimol/B3: 5.52875
  Sterimol/B4: 6.8389  Sterimol/L: 12.7153 
 
 Surface and Volume Properties
  Accessible surface: 492.614  Positive charged surface: 284.137  Negative charged surface: 208.477  Volume: 267.875
  Hydrophobic surface: 403.485  Hydrophilic surface: 89.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.