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PUBCHEM-ZINC05842052

 MMsINC code: MMs03411316
Type: Neutral
Formula: C15H14N4O2
SMILES:   O=C1N(c2cccnc2N(c2ncccc12)CC)C(=O)C
InChI:   InChI=1/C15H14N4O2/c1-3-18-13-11(6-4-8-16-13)15(21)19(10(2)20)12-7-5-9-17-14(12)18/h4-9H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=157.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.18277  SlogP: 2.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36376  Sterimol/B1: 2.31293  Sterimol/B2: 3.07891  Sterimol/B3: 6.11155
  Sterimol/B4: 6.63566  Sterimol/L: 11.5873 
 
 Surface and Volume Properties
  Accessible surface: 467.814  Positive charged surface: 306.623  Negative charged surface: 161.191  Volume: 257.375
  Hydrophobic surface: 362.083  Hydrophilic surface: 105.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.