MMsINC Database Search


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MMsINC code: MMs01583748

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

Oc1nc(nc2c1cc(cc2)C)/C(=C/c1ccc(cc1)C)/C#N

InChI:

InChI=1/C19H15N3O/c1-12-3-6-14(7-4-12)10-15(11-20)18-21-17-8-5-13(2)9-16(17)19(23)22-18/h3-10H,1-2H3,(H,21,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3362 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.49763	SlogP: 4.01642	Reactive groups: 0

Topological Properties
Globularity: 0.0123764	Sterimol/B1: 2.53307	Sterimol/B2: 2.82026	Sterimol/B3: 4.24093
Sterimol/B4: 5.03299	Sterimol/L: 18.351

Surface and Volume Properties
Accessible surface: 565.199	Positive charged surface: 317.456	Negative charged surface: 242.883	Volume: 298.125
Hydrophobic surface: 421.937	Hydrophilic surface: 143.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.