MMsINC Database Search


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MMsINC code: MMs00993439

Type: Neutral
Formula: C₁₉H₁₂N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3)C(=O)C=2C=C1C#N)c1ccccc1C

InChI:

InChI=1/C19H12N4O2/c1-12-6-2-3-7-15(12)23-17-14(10-13(11-20)18(23)24)19(25)22-9-5-4-8-16(22)21-17/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.519 kcal/mol

Physical Properties
Molecular Weight: 328.331 g/mol	logS: -4.94472	SlogP: 2.3274	Reactive groups: 0

Topological Properties
Globularity: 0.151521	Sterimol/B1: 2.2392	Sterimol/B2: 4.81464	Sterimol/B3: 6.23138
Sterimol/B4: 7.79573	Sterimol/L: 13.1293

Surface and Volume Properties
Accessible surface: 537.934	Positive charged surface: 272.316	Negative charged surface: 265.619	Volume: 300.75
Hydrophobic surface: 388.221	Hydrophilic surface: 149.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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.