MMsINC Database Search


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MMsINC code: MMs00063778

Type: Neutral
Formula: C₂₀H₁₃ClN₃+

SMILES:

Clc1cc(ccc1)C=1n2c([nH+]c3c2cccc3)-c2c(N=1)cccc2

InChI:

InChI=1/C20H12ClN3/c21-14-7-5-6-13(12-14)19-22-16-9-2-1-8-15(16)20-23-17-10-3-4-11-18(17)24(19)20/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5642 kcal/mol

Physical Properties
Molecular Weight: 330.798 g/mol	logS: -7.52249	SlogP: 4.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0717477	Sterimol/B1: 3.49657	Sterimol/B2: 4.30566	Sterimol/B3: 4.54887
Sterimol/B4: 7.20045	Sterimol/L: 13.9849

Surface and Volume Properties
Accessible surface: 546.495	Positive charged surface: 281.693	Negative charged surface: 264.802	Volume: 306.625
Hydrophobic surface: 496.088	Hydrophilic surface: 50.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules

MMs00063779
ASINEX-ZINC00044895