MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00075421

Type: Tautomer
Formula: C₁₈H₁₂ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C18H12ClN3/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(21)22-17/h1-10H,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6214 kcal/mol

Physical Properties
Molecular Weight: 305.768 g/mol	logS: -6.06566	SlogP: 4.52288	Reactive groups: 0

Topological Properties
Globularity: 0.0333246	Sterimol/B1: 2.85113	Sterimol/B2: 3.01396	Sterimol/B3: 3.08977
Sterimol/B4: 7.68019	Sterimol/L: 15.7831

Surface and Volume Properties
Accessible surface: 533.984	Positive charged surface: 245.201	Negative charged surface: 279.739	Volume: 286.625
Hydrophobic surface: 398.823	Hydrophilic surface: 135.161

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

search links for this molecule:

Parent related molecule:

MMs00075420
ASINEX-ZINC00103143