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MDPI-ZINC04262757

 MMsINC code: MMs02184922
Type: Neutral
Formula: C15H11N5O
SMILES:   Oc1ccc(N\N=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C15H11N5O/c16-9-14(20-19-10-5-7-11(21)8-6-10)15-17-12-3-1-2-4-13(12)18-15/h1-8,19,21H,(H,17,18)/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.287 g/mol  logS: -3.57265  SlogP: 2.60828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00114673  Sterimol/B1: 2.14383  Sterimol/B2: 2.1985  Sterimol/B3: 2.64556
  Sterimol/B4: 7.59686  Sterimol/L: 16.812 
 
 Surface and Volume Properties
  Accessible surface: 523.437  Positive charged surface: 277.917  Negative charged surface: 245.52  Volume: 258.375
  Hydrophobic surface: 342.325  Hydrophilic surface: 181.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.