MMsINC Database Search


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MMsINC code: MMs00593802

Type: Neutral
Formula: C₁₄H₁₃ClN₃+

SMILES:

Clc1ccc(cc1)Cn1c2c([nH+]c1N)cccc2

InChI:

InChI=1/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.17545 kcal/mol

Physical Properties
Molecular Weight: 258.732 g/mol	logS: -4.49901	SlogP: 3.0057	Reactive groups: 0

Topological Properties
Globularity: 0.145046	Sterimol/B1: 3.36012	Sterimol/B2: 3.60674	Sterimol/B3: 4.13641
Sterimol/B4: 5.45473	Sterimol/L: 14.3255

Surface and Volume Properties
Accessible surface: 467.573	Positive charged surface: 262.53	Negative charged surface: 205.043	Volume: 245
Hydrophobic surface: 367.525	Hydrophilic surface: 100.048

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

MMs00593803
CHEMBRIDGE-ZINC00184014