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PUBCHEM-ZINC05487751

 MMsINC code: MMs03283641
Type: Neutral
Formula: C16H16N4O2
SMILES:   OC(c1ccccc1)c1nnc(n1N)C(O)c1ccccc1
InChI:   InChI=1/C16H16N4O2/c17-20-15(13(21)11-7-3-1-4-8-11)18-19-16(20)14(22)12-9-5-2-6-10-12/h1-10,13-14,21-22H,17H2/t13-,14+

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Potential Energy
Epot(MMFF94)=66.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.70479  SlogP: 1.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190923  Sterimol/B1: 2.54384  Sterimol/B2: 3.55085  Sterimol/B3: 4.25532
  Sterimol/B4: 6.60771  Sterimol/L: 12.5741 
 
 Surface and Volume Properties
  Accessible surface: 525.385  Positive charged surface: 275.588  Negative charged surface: 249.796  Volume: 279.5
  Hydrophobic surface: 372.161  Hydrophilic surface: 153.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.