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NCID-ZINC01082212

 MMsINC code: MMs02218323
Type: Neutral
Formula: C9H10N4O
SMILES:   O=C1NN=C(N1N)c1ccc(cc1)C
InChI:   InChI=1/C9H10N4O/c1-6-2-4-7(5-3-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=83.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -2.56892  SlogP: 0.55552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120583  Sterimol/B1: 2.18299  Sterimol/B2: 2.50659  Sterimol/B3: 3.65333
  Sterimol/B4: 4.11337  Sterimol/L: 12.6549 
 
 Surface and Volume Properties
  Accessible surface: 379.711  Positive charged surface: 221.883  Negative charged surface: 157.828  Volume: 176.375
  Hydrophobic surface: 207.869  Hydrophilic surface: 171.842
 
 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.