MMsINC Database Search


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MMsINC code: MMs03192421

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

O=C1N(\N=C\c2c3c([nH]c2)cccc3)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C23H16N4O/c28-23-19-11-5-7-13-21(19)26-22(16-8-2-1-3-9-16)27(23)25-15-17-14-24-20-12-6-4-10-18(17)20/h1-15,24H/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.366 kcal/mol

Physical Properties
Molecular Weight: 364.408 g/mol	logS: -6.1504	SlogP: 4.7361	Reactive groups: 0

Topological Properties
Globularity: 0.0998281	Sterimol/B1: 2.3891	Sterimol/B2: 4.13856	Sterimol/B3: 4.82678
Sterimol/B4: 9.13214	Sterimol/L: 16.7058

Surface and Volume Properties
Accessible surface: 614.556	Positive charged surface: 329.55	Negative charged surface: 280.454	Volume: 350.375
Hydrophobic surface: 510.898	Hydrophilic surface: 103.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.