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ENAMINE-ZINC05071374

 MMsINC code: MMs01582710
Type: Neutral
Formula: C18H16N4O2
SMILES:   OC(=O)c1cc(N\N=C(\C)/c2ccc(-n3ccnc3)cc2)ccc1
InChI:   InChI=1/C18H16N4O2/c1-13(20-21-16-4-2-3-15(11-16)18(23)24)14-5-7-17(8-6-14)22-10-9-19-12-22/h2-12,21H,1H3,(H,23,24)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -3.60456  SlogP: 3.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00174292  Sterimol/B1: 1.99224  Sterimol/B2: 2.10401  Sterimol/B3: 2.51228
  Sterimol/B4: 7.52176  Sterimol/L: 20.3822 
 
 Surface and Volume Properties
  Accessible surface: 576.27  Positive charged surface: 329.748  Negative charged surface: 246.521  Volume: 305.5
  Hydrophobic surface: 421.326  Hydrophilic surface: 154.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01582711
ENAMINE-ZINC05071374