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PUBCHEM-ZINC00330953

 MMsINC code: MMs02656590
Type: Neutral
Formula: C6H9N3O
SMILES:   O(CC)c1nc(N)ccn1
InChI:   InChI=1/C6H9N3O/c1-2-10-6-8-4-3-5(7)9-6/h3-4H,2H2,1H3,(H2,7,8,9)

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Potential Energy
Epot(MMFF94)=-6.37073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -1.29921  SlogP: 0.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215446  Sterimol/B1: 2.37505  Sterimol/B2: 2.37519  Sterimol/B3: 3.14584
  Sterimol/B4: 4.75224  Sterimol/L: 11.5444 
 
 Surface and Volume Properties
  Accessible surface: 334.249  Positive charged surface: 254.629  Negative charged surface: 79.6197  Volume: 135.75
  Hydrophobic surface: 188.942  Hydrophilic surface: 145.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.