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NCID-ZINC01592744

 MMsINC code: MMs02247180
Type: Neutral
Formula: C10H15N3O
SMILES:   O=C(N)c1ccc(nc1)N(CC)CC
InChI:   InChI=1/C10H15N3O/c1-3-13(4-2)9-6-5-8(7-12-9)10(11)14/h5-7H,3-4H2,1-2H3,(H2,11,14)

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Potential Energy
Epot(MMFF94)=30.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -1.27195  SlogP: 1.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664274  Sterimol/B1: 2.26781  Sterimol/B2: 2.28937  Sterimol/B3: 3.57021
  Sterimol/B4: 6.65842  Sterimol/L: 11.9179 
 
 Surface and Volume Properties
  Accessible surface: 411.396  Positive charged surface: 294.23  Negative charged surface: 117.166  Volume: 198.375
  Hydrophobic surface: 236.706  Hydrophilic surface: 174.69
 
 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.