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PUBCHEM-ZINC02015635

 MMsINC code: MMs02851900
Type: Neutral
Formula: C12H15Cl2N5O
SMILES:   Clc1cc(OCN2C(N=C(N=C2N)N)(C)C)ccc1Cl
InChI:   InChI=1/C12H15Cl2N5O/c1-12(2)18-10(15)17-11(16)19(12)6-20-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-15.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.192 g/mol  logS: -4.00641  SlogP: 2.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323131  Sterimol/B1: 3.68892  Sterimol/B2: 3.75214  Sterimol/B3: 4.88618
  Sterimol/B4: 5.07323  Sterimol/L: 13.4314 
 
 Surface and Volume Properties
  Accessible surface: 497.398  Positive charged surface: 266.037  Negative charged surface: 231.361  Volume: 270.875
  Hydrophobic surface: 307.541  Hydrophilic surface: 189.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.