MMsINC Database Search


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MMsINC code: MMs02670524

Type: Neutral
Formula: C₁₉H₁₂N₄

SMILES:

n1c2c(cccc2)c(-n2nnc3c2cc2c(c3)cccc2)cc1

InChI:

InChI=1/C19H12N4/c1-2-6-14-12-19-17(11-13(14)5-1)21-22-23(19)18-9-10-20-16-8-4-3-7-15(16)18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1544 kcal/mol

Physical Properties
Molecular Weight: 296.333 g/mol	logS: -5.34095	SlogP: 4.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0553656	Sterimol/B1: 2.50333	Sterimol/B2: 3.93589	Sterimol/B3: 4.48941
Sterimol/B4: 4.85309	Sterimol/L: 15.8141

Surface and Volume Properties
Accessible surface: 507.628	Positive charged surface: 254.05	Negative charged surface: 238.576	Volume: 282.375
Hydrophobic surface: 437.109	Hydrophilic surface: 70.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.