MMsINC Database Search


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MMsINC code: MMs02439659

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1ccccc1/C(=N/Nc1ccccc1)/c1ccccc1

InChI:

InChI=1/C18H15N3/c1-3-9-15(10-4-1)18(17-13-7-8-14-19-17)21-20-16-11-5-2-6-12-16/h1-14,20H/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.731 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -3.96839	SlogP: 3.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0372181	Sterimol/B1: 3.02824	Sterimol/B2: 3.12278	Sterimol/B3: 3.34981
Sterimol/B4: 9.38675	Sterimol/L: 14.6941

Surface and Volume Properties
Accessible surface: 527.41	Positive charged surface: 298.862	Negative charged surface: 228.548	Volume: 281.5
Hydrophobic surface: 504.312	Hydrophilic surface: 23.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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.