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PUBCHEM-ZINC05248666

 MMsINC code: MMs03227872
Type: Neutral
Formula: C11H8N4O2
SMILES:   Oc1cc(ccc1O)\C=N\C(C(=N)C#N)C#N
InChI:   InChI=1/C11H8N4O2/c12-4-8(14)9(5-13)15-6-7-1-2-10(16)11(17)3-7/h1-3,6,9,14,16-17H/b14-8-,15-6+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.211 g/mol  logS: -2.04871  SlogP: 0.952238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067369  Sterimol/B1: 2.95253  Sterimol/B2: 3.41767  Sterimol/B3: 4.65204
  Sterimol/B4: 4.83746  Sterimol/L: 14.3699 
 
 Surface and Volume Properties
  Accessible surface: 454.811  Positive charged surface: 238.747  Negative charged surface: 216.064  Volume: 208.25
  Hydrophobic surface: 142.074  Hydrophilic surface: 312.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.