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NANOSIN-ZINC01511560

 MMsINC code: MMs02197045
Type: Neutral
Formula: C22H14N4O
SMILES:   Oc1cc2-n3c(nc4c3cccc4)C(=Cc2cc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H14N4O/c27-14-10-9-13-11-15(21-23-16-5-1-2-6-17(16)24-21)22-25-18-7-3-4-8-19(18)26(22)20(13)12-14/h1-12,27H,(H,23,24)

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Potential Energy
Epot(MMFF94)=100.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.381 g/mol  logS: -5.62311  SlogP: 4.32699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00112176  Sterimol/B1: 2.1053  Sterimol/B2: 2.20729  Sterimol/B3: 5.7569
  Sterimol/B4: 7.08493  Sterimol/L: 16.2699 
 
 Surface and Volume Properties
  Accessible surface: 589.248  Positive charged surface: 312.236  Negative charged surface: 277.012  Volume: 324.25
  Hydrophobic surface: 487.609  Hydrophilic surface: 101.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.