MMsINC Database Search


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MMsINC code: MMs02670710

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C(Nc1ccc(nc1)-n1c2c(nc1)cccc2)C

InChI:

InChI=1/C14H12N4O/c1-10(19)17-11-6-7-14(15-8-11)18-9-16-12-4-2-3-5-13(12)18/h2-9H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.155 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -2.78502	SlogP: 2.3789	Reactive groups: 0

Topological Properties
Globularity: 0.00858952	Sterimol/B1: 2.27138	Sterimol/B2: 2.64908	Sterimol/B3: 3.92722
Sterimol/B4: 5.06371	Sterimol/L: 15.8863

Surface and Volume Properties
Accessible surface: 467.968	Positive charged surface: 292.043	Negative charged surface: 175.925	Volume: 239.25
Hydrophobic surface: 377.634	Hydrophilic surface: 90.334

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: 1

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Ions/Tautomers related molecules: no related molecules available.