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PUBCHEM-ZINC04588711

 MMsINC code: MMs03138203
Type: Neutral
Formula: C14H11IN4O
SMILES:   Ic1oc(cc1)\C=N\N=C/1\N=NC(C\1)c1ccccc1
InChI:   InChI=1/C14H11IN4O/c15-13-7-6-11(20-13)9-16-18-14-8-12(17-19-14)10-4-2-1-3-5-10/h1-7,9,12H,8H2/b16-9+,18-14-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.173 g/mol  logS: -4.97219  SlogP: 4.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471221  Sterimol/B1: 2.56285  Sterimol/B2: 3.42599  Sterimol/B3: 5.29821
  Sterimol/B4: 5.55403  Sterimol/L: 17.2844 
 
 Surface and Volume Properties
  Accessible surface: 563.211  Positive charged surface: 250.947  Negative charged surface: 312.264  Volume: 274
  Hydrophobic surface: 462.437  Hydrophilic surface: 100.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.