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MMsINC code: MMs01907464

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)c1cc2[nH]cnc2cc1)/C

InChI:

InChI=1/C16H14N4O2/c1-10(11-2-5-13(21)6-3-11)19-20-16(22)12-4-7-14-15(8-12)18-9-17-14/h2-9,21H,1H3,(H,17,18)(H,20,22)/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.046 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.90206	SlogP: 2.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0269424	Sterimol/B1: 2.40063	Sterimol/B2: 2.82719	Sterimol/B3: 2.91394
Sterimol/B4: 8.26785	Sterimol/L: 15.3206

Surface and Volume Properties
Accessible surface: 526.607	Positive charged surface: 319.844	Negative charged surface: 206.762	Volume: 273.625
Hydrophobic surface: 360.867	Hydrophilic surface: 165.74

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.