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NCID-ZINC05763050

 MMsINC code: MMs02496410
Type: Neutral
Formula: C10H12N6O
SMILES:   O=NN(CC=C(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H12N6O/c1-7(2)3-4-16(15-17)10-8-9(12-5-11-8)13-6-14-10/h3,5-6H,4H2,1-2H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=65.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.247 g/mol  logS: -3.17004  SlogP: 1.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11397  Sterimol/B1: 2.4293  Sterimol/B2: 4.67778  Sterimol/B3: 4.86098
  Sterimol/B4: 5.27144  Sterimol/L: 12.0389 
 
 Surface and Volume Properties
  Accessible surface: 431.02  Positive charged surface: 302.152  Negative charged surface: 128.868  Volume: 212.125
  Hydrophobic surface: 318.205  Hydrophilic surface: 112.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.