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PUBCHEM-ZINC05028894

 MMsINC code: MMs03190635
Type: Tautomer
Formula: C16H16N4O2
SMILES:   OC=1NCC(C=1C(=O)N\N=C\c1[nH]ccc1)c1ccccc1
InChI:   InChI=1/C16H16N4O2/c21-15-14(13(10-18-15)11-5-2-1-3-6-11)16(22)20-19-9-12-7-4-8-17-12/h1-9,13,17-18,21H,10H2,(H,20,22)/b19-9+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.23155  SlogP: 1.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876069  Sterimol/B1: 2.41662  Sterimol/B2: 3.16676  Sterimol/B3: 4.54277
  Sterimol/B4: 8.63719  Sterimol/L: 14.949 
 
 Surface and Volume Properties
  Accessible surface: 546.602  Positive charged surface: 343.031  Negative charged surface: 203.57  Volume: 282.25
  Hydrophobic surface: 339.729  Hydrophilic surface: 206.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03190633
PUBCHEM-ZINC05028894