MMsINC Database Search


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MMsINC code: MMs02107826

Type: Neutral
Formula: C₂₀H₁₇ClN₃+

SMILES:

Clc1ncc(cc1)-c1[nH+]c2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H16ClN3/c1-14-6-2-3-7-16(14)13-24-18-9-5-4-8-17(18)23-20(24)15-10-11-19(21)22-12-15/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8238 kcal/mol

Physical Properties
Molecular Weight: 334.83 g/mol	logS: -6.38909	SlogP: 4.79392	Reactive groups: 0

Topological Properties
Globularity: 0.216224	Sterimol/B1: 2.07469	Sterimol/B2: 4.10332	Sterimol/B3: 6.76046
Sterimol/B4: 9.16591	Sterimol/L: 13.414

Surface and Volume Properties
Accessible surface: 576.374	Positive charged surface: 308.077	Negative charged surface: 268.297	Volume: 325.875
Hydrophobic surface: 514.029	Hydrophilic surface: 62.345

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: 1

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Ions/Tautomers related molecules

MMs02107827
KEYORGANICS-ZINC01403043