MMsINC Database Search


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MMsINC code: MMs01036986

Type: Neutral
Formula: C₂₃H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3C)C(=O)C=2C=C1C#N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H14N4O2/c1-14-6-5-11-26-20(14)25-21-18(23(26)29)12-16(13-24)22(28)27(21)19-10-4-8-15-7-2-3-9-17(15)19/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.489 kcal/mol

Physical Properties
Molecular Weight: 378.391 g/mol	logS: -6.67908	SlogP: 3.56228	Reactive groups: 0

Topological Properties
Globularity: 0.220508	Sterimol/B1: 2.51374	Sterimol/B2: 4.48107	Sterimol/B3: 5.50385
Sterimol/B4: 11.2722	Sterimol/L: 13.5952

Surface and Volume Properties
Accessible surface: 584.996	Positive charged surface: 296.502	Negative charged surface: 285.421	Volume: 348
Hydrophobic surface: 435.095	Hydrophilic surface: 149.901

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.