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PUBCHEM-ZINC03281374

 MMsINC code: MMs03010892
Type: Tautomer
Formula: C16H13N3
SMILES:   N12C(c3c(N=C1C)cccc3)C(=N)c1c2cccc1
InChI:   InChI=1/C16H13N3/c1-10-18-13-8-4-2-6-11(13)16-15(17)12-7-3-5-9-14(12)19(10)16/h2-9,16-17H,1H3/b17-15-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.301 g/mol  logS: -4.18388  SlogP: 3.77477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801226  Sterimol/B1: 2.40859  Sterimol/B2: 3.12484  Sterimol/B3: 3.44337
  Sterimol/B4: 7.91774  Sterimol/L: 12.9334 
 
 Surface and Volume Properties
  Accessible surface: 446.441  Positive charged surface: 254.994  Negative charged surface: 191.448  Volume: 243.375
  Hydrophobic surface: 385.093  Hydrophilic surface: 61.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03010891
PUBCHEM-ZINC03281374