MMsINC Database Search


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MMsINC code: MMs02824229

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1ccc(cc1-c1cccnc1)-c1cccnc1

InChI:

InChI=1/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2691 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -2.43202	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 6.97721e-07	Sterimol/B1: 2.09808	Sterimol/B2: 2.10284	Sterimol/B3: 3.86981
Sterimol/B4: 5.41438	Sterimol/L: 14.6385

Surface and Volume Properties
Accessible surface: 450.715	Positive charged surface: 297.787	Negative charged surface: 136.321	Volume: 231.75
Hydrophobic surface: 405.726	Hydrophilic surface: 44.989

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.