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NCID-ZINC01698991

 MMsINC code: MMs02329204
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(N)c1ccc(nc1)N(C)C
InChI:   InChI=1/C8H11N3O/c1-11(2)7-4-3-6(5-10-7)8(9)12/h3-5H,1-2H3,(H2,9,12)

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Potential Energy
Epot(MMFF94)=30.8985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -0.61753  SlogP: 0.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181222  Sterimol/B1: 2.34339  Sterimol/B2: 2.40407  Sterimol/B3: 2.93372
  Sterimol/B4: 4.65068  Sterimol/L: 12.0024 
 
 Surface and Volume Properties
  Accessible surface: 359.011  Positive charged surface: 282.351  Negative charged surface: 76.6594  Volume: 163.25
  Hydrophobic surface: 240.455  Hydrophilic surface: 118.556
 
 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.