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NCID-ZINC01745857

 MMsINC code: MMs02360689
Type: Neutral
Formula: C9H15N3O
SMILES:   O=C1N=C(N)C=CN1CCC(C)C
InChI:   InChI=1/C9H15N3O/c1-7(2)3-5-12-6-4-8(10)11-9(12)13/h4,6-7H,3,5H2,1-2H3,(H2,10,11,13)

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Potential Energy
Epot(MMFF94)=2.39086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.239 g/mol  logS: -2.06724  SlogP: 1.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842907  Sterimol/B1: 2.30917  Sterimol/B2: 2.89508  Sterimol/B3: 3.7597
  Sterimol/B4: 4.98517  Sterimol/L: 13.0383 
 
 Surface and Volume Properties
  Accessible surface: 401.299  Positive charged surface: 269.479  Negative charged surface: 131.82  Volume: 184.375
  Hydrophobic surface: 222.238  Hydrophilic surface: 179.061
 
 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.