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ASINEX-ZINC00127094

 MMsINC code: MMs00079409
Type: Neutral
Formula: C16H14N4O3
SMILES:   OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1ncccn1)cccc2
InChI:   InChI=1/C16H14N4O3/c1-2-20-11-7-4-3-6-10(11)13(21)12(15(20)23)14(22)19-16-17-8-5-9-18-16/h3-9,21H,2H2,1H3,(H,17,18,19,22)

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Potential Energy
Epot(MMFF94)=50.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.313 g/mol  logS: -3.62111  SlogP: 1.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515074  Sterimol/B1: 2.34746  Sterimol/B2: 2.92688  Sterimol/B3: 4.10226
  Sterimol/B4: 7.99634  Sterimol/L: 16.1503 
 
 Surface and Volume Properties
  Accessible surface: 526.467  Positive charged surface: 343.782  Negative charged surface: 182.685  Volume: 280.5
  Hydrophobic surface: 372.784  Hydrophilic surface: 153.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.