MMsINC Database Search


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MMsINC code: MMs02510268

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

[nH]1c2c(cc(NCc3ccccc3)cc2)c2c1cncc2

InChI:

InChI=1/C18H15N3/c1-2-4-13(5-3-1)11-20-14-6-7-17-16(10-14)15-8-9-19-12-18(15)21-17/h1-10,12,20-21H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.294 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -3.82768	SlogP: 4.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0406506	Sterimol/B1: 3.61716	Sterimol/B2: 3.61847	Sterimol/B3: 3.76581
Sterimol/B4: 5.89197	Sterimol/L: 16.8263

Surface and Volume Properties
Accessible surface: 529.207	Positive charged surface: 326.695	Negative charged surface: 191.424	Volume: 275.75
Hydrophobic surface: 471.334	Hydrophilic surface: 57.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.