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PUBCHEM-ZINC06439817

 MMsINC code: MMs03730414
Type: Neutral
Formula: C10H11ClN4
SMILES:   Cl\C(=C/c1ccccc1)\C=N/N=C(N)N
InChI:   InChI=1/C10H11ClN4/c11-9(7-14-15-10(12)13)6-8-4-2-1-3-5-8/h1-7H,(H4,12,13,15)/b9-6-,14-7-

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Potential Energy
Epot(MMFF94)=61.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.679 g/mol  logS: -3.25487  SlogP: 1.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201489  Sterimol/B1: 2.60408  Sterimol/B2: 2.73314  Sterimol/B3: 2.93733
  Sterimol/B4: 5.4305  Sterimol/L: 14.1176 
 
 Surface and Volume Properties
  Accessible surface: 424.651  Positive charged surface: 270.348  Negative charged surface: 154.303  Volume: 204.5
  Hydrophobic surface: 256.231  Hydrophilic surface: 168.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.