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PUBCHEM-ZINC01698237

 MMsINC code: MMs02818731
Type: Neutral
Formula: C8H11N5O
SMILES:   O=C(N1Cc2c(nc(nc2N)N)C1)C
InChI:   InChI=1/C8H11N5O/c1-4(14)13-2-5-6(3-13)11-8(10)12-7(5)9/h2-3H2,1H3,(H4,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-11.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -0.96532  SlogP: 0.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025018  Sterimol/B1: 2.38725  Sterimol/B2: 2.51223  Sterimol/B3: 3.45231
  Sterimol/B4: 5.15999  Sterimol/L: 12.4266 
 
 Surface and Volume Properties
  Accessible surface: 384.442  Positive charged surface: 279.553  Negative charged surface: 104.889  Volume: 173.875
  Hydrophobic surface: 154.276  Hydrophilic surface: 230.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.