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ASINEX-ZINC00192396

 MMsINC code: MMs00089071
Type: Neutral
Formula: C12H15N3O2
SMILES:   O=C1NCCCC1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C12H15N3O2/c1-8-4-5-10(14-7-8)15-12(17)9-3-2-6-13-11(9)16/h4-5,7,9H,2-3,6H2,1H3,(H,13,16)(H,14,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -1.28199  SlogP: 0.85472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472485  Sterimol/B1: 2.78487  Sterimol/B2: 3.0779  Sterimol/B3: 3.65752
  Sterimol/B4: 4.47816  Sterimol/L: 14.7693 
 
 Surface and Volume Properties
  Accessible surface: 457.021  Positive charged surface: 332.706  Negative charged surface: 124.315  Volume: 223.5
  Hydrophobic surface: 347.028  Hydrophilic surface: 109.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.