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NANOSIN-ZINC04738336

 MMsINC code: MMs02210573
Type: Neutral
Formula: C22H18N6O
SMILES:   O(C)c1ccc2c(cccc2)c1\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3C
InChI:   InChI=1/C22H18N6O/c1-13-6-5-9-16-19(13)24-21-20(16)26-28-22(25-21)27-23-12-17-15-8-4-3-7-14(15)10-11-18(17)29-2/h3-12H,1-2H3,(H2,24,25,27,28)/b23-12-

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Potential Energy
Epot(MMFF94)=141.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.427 g/mol  logS: -7.46294  SlogP: 4.42232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814105  Sterimol/B1: 2.48341  Sterimol/B2: 2.69279  Sterimol/B3: 6.11735
  Sterimol/B4: 6.29184  Sterimol/L: 18.6265 
 
 Surface and Volume Properties
  Accessible surface: 644.11  Positive charged surface: 383.994  Negative charged surface: 245.071  Volume: 358.625
  Hydrophobic surface: 522.55  Hydrophilic surface: 121.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.