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NANOSIN-ZINC04738461

 MMsINC code: MMs02210674
Type: Neutral
Formula: C20H16N4O
SMILES:   O=C(Nc1ccccc1)NNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C20H16N4O/c25-20(21-14-8-2-1-3-9-14)24-23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h1-13H,(H,22,23)(H2,21,24,25)

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Potential Energy
Epot(MMFF94)=129.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -5.38456  SlogP: 4.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100033  Sterimol/B1: 2.097  Sterimol/B2: 3.43065  Sterimol/B3: 5.89391
  Sterimol/B4: 6.27982  Sterimol/L: 16.417 
 
 Surface and Volume Properties
  Accessible surface: 581.948  Positive charged surface: 303.522  Negative charged surface: 267.566  Volume: 314.125
  Hydrophobic surface: 493.059  Hydrophilic surface: 88.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.