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ASINEX-ZINC04903067

 MMsINC code: MMs00399734
Type: Neutral
Formula: C12H15N3O2
SMILES:   OC(=O)CCCc1nc2cc(N)ccc2n1C
InChI:   InChI=1/C12H15N3O2/c1-15-10-6-5-8(13)7-9(10)14-11(15)3-2-4-12(16)17/h5-7H,2-4,13H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=25.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -1.36585  SlogP: 1.92197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581575  Sterimol/B1: 2.22121  Sterimol/B2: 3.35985  Sterimol/B3: 3.74066
  Sterimol/B4: 6.3462  Sterimol/L: 15.4337 
 
 Surface and Volume Properties
  Accessible surface: 465.666  Positive charged surface: 324.189  Negative charged surface: 141.477  Volume: 224.625
  Hydrophobic surface: 280.33  Hydrophilic surface: 185.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00399735
ASINEX-ZINC04903067