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ACROSORGANICS-ZINC03861400

 MMsINC code: MMs00015895
Type: Neutral
Formula: C4H6N6O
SMILES:   O=Nc1c(nc(nc1N)N)N
InChI:   InChI=1/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)

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Potential Energy
Epot(MMFF94)=10.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.133 g/mol  logS: -1.13158  SlogP: -0.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00205619  Sterimol/B1: 2.10882  Sterimol/B2: 2.15178  Sterimol/B3: 4.27845
  Sterimol/B4: 4.65145  Sterimol/L: 9.8169 
 
 Surface and Volume Properties
  Accessible surface: 306.39  Positive charged surface: 202.37  Negative charged surface: 104.02  Volume: 122.875
  Hydrophobic surface: 50.3628  Hydrophilic surface: 256.0272
 
 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.