MMsINC Database Search


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MMsINC code: MMs01037021

Type: Neutral
Formula: C₂₀H₁₂N₄O₃

SMILES:

O=C1N(C=2N=C3N(C=CC=C3)C(=O)C=2C=C1C#N)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H12N4O3/c1-12(25)13-5-4-6-15(9-13)24-18-16(10-14(11-21)19(24)26)20(27)23-8-3-2-7-17(23)22-18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.758 kcal/mol

Physical Properties
Molecular Weight: 356.341 g/mol	logS: -5.09652	SlogP: 2.22158	Reactive groups: 0

Topological Properties
Globularity: 0.104923	Sterimol/B1: 3.2001	Sterimol/B2: 4.62859	Sterimol/B3: 5.66366
Sterimol/B4: 9.44637	Sterimol/L: 14.5698

Surface and Volume Properties
Accessible surface: 582.09	Positive charged surface: 298.409	Negative charged surface: 283.68	Volume: 318
Hydrophobic surface: 380.58	Hydrophilic surface: 201.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.