MMsINC Database Search


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MMsINC code: MMs01731511

Type: Tautomer
Formula: C₁₈H₁₅N₃

SMILES:

n1c2n(cc1-c1ccccc1)-c1c(N2CC=C)cccc1

InChI:

InChI=1/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4686 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -5.30589	SlogP: 4.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0260883	Sterimol/B1: 2.097	Sterimol/B2: 2.41534	Sterimol/B3: 3.59592
Sterimol/B4: 9.31877	Sterimol/L: 15.4929

Surface and Volume Properties
Accessible surface: 526.709	Positive charged surface: 291.551	Negative charged surface: 235.158	Volume: 280.25
Hydrophobic surface: 437.126	Hydrophilic surface: 89.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01731510
IBS-ZINC00184128