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PUBCHEM-ZINC02046923

 MMsINC code: MMs02865186
Type: Neutral
Formula: C9H12N6O2
SMILES:   OC(C(O)C)c1nc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=56.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.235 g/mol  logS: -1.22737  SlogP: -0.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058891  Sterimol/B1: 3.14016  Sterimol/B2: 3.52766  Sterimol/B3: 4.10877
  Sterimol/B4: 4.45271  Sterimol/L: 13.7132 
 
 Surface and Volume Properties
  Accessible surface: 433.177  Positive charged surface: 317.771  Negative charged surface: 115.406  Volume: 205.5
  Hydrophobic surface: 112.868  Hydrophilic surface: 320.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.