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IFLAB-ZINC04278924

 MMsINC code: MMs02035180
Type: Neutral
Formula: C9H10N6O
SMILES:   O=C1N(\N=C\N(C)C)C=Nc2nccnc12
InChI:   InChI=1/C9H10N6O/c1-14(2)6-13-15-5-12-8-7(9(15)16)10-3-4-11-8/h3-6H,1-2H3/b13-6+

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Potential Energy
Epot(MMFF94)=91.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.22 g/mol  logS: -0.09919  SlogP: 0.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098542  Sterimol/B1: 2.28523  Sterimol/B2: 2.47127  Sterimol/B3: 2.50976
  Sterimol/B4: 5.07262  Sterimol/L: 14.4592 
 
 Surface and Volume Properties
  Accessible surface: 424.791  Positive charged surface: 344.196  Negative charged surface: 80.5949  Volume: 197.625
  Hydrophobic surface: 268.697  Hydrophilic surface: 156.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.