MMsINC Database Search


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MMsINC code: MMs00822735

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1ccccc1N(\N=C/C=C/c1ccccc1)C

InChI:

InChI=1/C15H15N3/c1-18(15-11-5-6-12-16-15)17-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3/b10-7+,17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0993 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -2.64143	SlogP: 3.217	Reactive groups: 0

Topological Properties
Globularity: 0.137319	Sterimol/B1: 2.04186	Sterimol/B2: 4.22386	Sterimol/B3: 4.96332
Sterimol/B4: 6.41358	Sterimol/L: 14.1792

Surface and Volume Properties
Accessible surface: 492.699	Positive charged surface: 315.342	Negative charged surface: 177.357	Volume: 251
Hydrophobic surface: 451.964	Hydrophilic surface: 40.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.