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NCID-ZINC04353525

 MMsINC code: MMs02383855
Type: Neutral
Formula: C8H12N6
SMILES:   [nH]1c2c(nc(nc2N(C)C)NC)nc1
InChI:   InChI=1/C8H12N6/c1-9-8-12-6-5(10-4-11-6)7(13-8)14(2)3/h4H,1-3H3,(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=27.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -2.10881  SlogP: 0.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521369  Sterimol/B1: 2.91057  Sterimol/B2: 2.96553  Sterimol/B3: 4.28183
  Sterimol/B4: 5.91085  Sterimol/L: 11.5971 
 
 Surface and Volume Properties
  Accessible surface: 392.969  Positive charged surface: 353.618  Negative charged surface: 39.3512  Volume: 180.875
  Hydrophobic surface: 285.84  Hydrophilic surface: 107.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.