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NCID-ZINC01563387

 MMsINC code: MMs02225188
Type: Neutral
Formula: C9H10N6O
SMILES:   O=C(C)c1nc2c(nc1C)nc(nc2N)N
InChI:   InChI=1/C9H10N6O/c1-3-5(4(2)16)13-6-7(10)14-9(11)15-8(6)12-3/h1-2H3,(H4,10,11,12,14,15)

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Potential Energy
Epot(MMFF94)=50.0838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.22 g/mol  logS: -1.95734  SlogP: 0.09522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154118  Sterimol/B1: 2.42768  Sterimol/B2: 2.44228  Sterimol/B3: 2.50532
  Sterimol/B4: 7.0988  Sterimol/L: 12.1816 
 
 Surface and Volume Properties
  Accessible surface: 408.09  Positive charged surface: 280.459  Negative charged surface: 127.631  Volume: 193.375
  Hydrophobic surface: 153.673  Hydrophilic surface: 254.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.