MMsINC Database Search


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MMsINC code: MMs03363339

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1c2c([nH]c1\C=C(/C(=N/Cc1ccccc1)/N)\C#N)cccc2

InChI:

InChI=1/C19H16N4O/c20-11-14(19(21)22-12-13-6-2-1-3-7-13)10-17-18(24)15-8-4-5-9-16(15)23-17/h1-10,23-24H,12H2,(H2,21,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0009 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.47332	SlogP: 3.60428	Reactive groups: 0

Topological Properties
Globularity: 0.0497428	Sterimol/B1: 2.67657	Sterimol/B2: 3.34132	Sterimol/B3: 4.74819
Sterimol/B4: 6.35329	Sterimol/L: 17.2905

Surface and Volume Properties
Accessible surface: 587.663	Positive charged surface: 323.656	Negative charged surface: 258.557	Volume: 309.125
Hydrophobic surface: 419.963	Hydrophilic surface: 167.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.