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PUBCHEM-ZINC05833741

 MMsINC code: MMs03406866
Type: Neutral
Formula: C9H12N4
SMILES:   N(=C(/N\N=C\c1ccccc1)\N)/C
InChI:   InChI=1/C9H12N4/c1-11-9(10)13-12-7-8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,13)/b12-7+

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Potential Energy
Epot(MMFF94)=48.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.81223  SlogP: 0.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693942  Sterimol/B1: 2.37492  Sterimol/B2: 2.37505  Sterimol/B3: 2.57356
  Sterimol/B4: 5.76773  Sterimol/L: 13.1633 
 
 Surface and Volume Properties
  Accessible surface: 384.178  Positive charged surface: 266.568  Negative charged surface: 117.61  Volume: 180.625
  Hydrophobic surface: 249.295  Hydrophilic surface: 134.883
 
 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.