MMsINC Database Search


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MMsINC code: MMs00138254

Type: Neutral
Formula: C₁₅H₁₅ClN₃+

SMILES:

Clc1ccccc1CNc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C15H14ClN3/c1-19-14-9-5-4-8-13(14)18-15(19)17-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.28863 kcal/mol

Physical Properties
Molecular Weight: 272.759 g/mol	logS: -4.57459	SlogP: 3.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0609034	Sterimol/B1: 2.08447	Sterimol/B2: 2.76146	Sterimol/B3: 5.03607
Sterimol/B4: 6.73597	Sterimol/L: 15.7777

Surface and Volume Properties
Accessible surface: 499.16	Positive charged surface: 298.687	Negative charged surface: 200.473	Volume: 264.75
Hydrophobic surface: 425.359	Hydrophilic surface: 73.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00138255
ASINEX-ZINC00530664