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PUBCHEM-ZINC06158234

 MMsINC code: MMs03569247
Type: Neutral
Formula: C20H20N4O
SMILES:   O=C(NNC(=C)c1c2c(ccc1)cccc2)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C20H20N4O/c1-13(15-11-6-8-14-7-2-3-9-16(14)15)21-24-20(25)19-17-10-4-5-12-18(17)22-23-19/h2-3,6-9,11,21H,1,4-5,10,12H2,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -5.11363  SlogP: 3.34694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466266  Sterimol/B1: 2.13426  Sterimol/B2: 2.47821  Sterimol/B3: 4.38379
  Sterimol/B4: 7.75561  Sterimol/L: 17.5496 
 
 Surface and Volume Properties
  Accessible surface: 598.398  Positive charged surface: 375.324  Negative charged surface: 213.799  Volume: 326.25
  Hydrophobic surface: 447.362  Hydrophilic surface: 151.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.