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IBS-ZINC02333071

 MMsINC code: MMs01835033
Type: Neutral
Formula: C10H15N3O
SMILES:   O(NC(CC)=C)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H15N3O/c1-5-7(2)13-14-10-11-8(3)6-9(4)12-10/h6,13H,2,5H2,1,3-4H3

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Potential Energy
Epot(MMFF94)=40.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -2.03484  SlogP: 1.90054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0922345  Sterimol/B1: 2.27621  Sterimol/B2: 3.86146  Sterimol/B3: 4.87742
  Sterimol/B4: 5.5351  Sterimol/L: 12.2537 
 
 Surface and Volume Properties
  Accessible surface: 449.832  Positive charged surface: 289.017  Negative charged surface: 160.815  Volume: 203.5
  Hydrophobic surface: 345.484  Hydrophilic surface: 104.348
 
 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.