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IBS-ZINC00233336

 MMsINC code: MMs01733324
Type: Neutral
Formula: C10H13N3O
SMILES:   OCCN1c2c(N(C)C1=N)cccc2
InChI:   InChI=1/C10H13N3O/c1-12-8-4-2-3-5-9(8)13(6-7-14)10(12)11/h2-5,11,14H,6-7H2,1H3/b11-10-

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Potential Energy
Epot(MMFF94)=43.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.39279  SlogP: 0.86987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106004  Sterimol/B1: 2.20697  Sterimol/B2: 3.00017  Sterimol/B3: 3.19744
  Sterimol/B4: 7.77715  Sterimol/L: 10.751 
 
 Surface and Volume Properties
  Accessible surface: 390.392  Positive charged surface: 293.382  Negative charged surface: 97.01  Volume: 191.5
  Hydrophobic surface: 295.331  Hydrophilic surface: 95.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.