MMsINC Database Search


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MMsINC code: MMs02107813

Type: Neutral
Formula: C₁₄H₁₃ClN₃+

SMILES:

Clc1ncc(cc1)-c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C14H12ClN3/c1-8-5-11-12(6-9(8)2)18-14(17-11)10-3-4-13(15)16-7-10/h3-7H,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.125 kcal/mol

Physical Properties
Molecular Weight: 258.732 g/mol	logS: -5.2011	SlogP: 3.31424	Reactive groups: 0

Topological Properties
Globularity: 0.0175115	Sterimol/B1: 2.33895	Sterimol/B2: 2.58123	Sterimol/B3: 2.86354
Sterimol/B4: 5.48505	Sterimol/L: 15.8035

Surface and Volume Properties
Accessible surface: 479.625	Positive charged surface: 271.64	Negative charged surface: 207.984	Volume: 245.75
Hydrophobic surface: 390.105	Hydrophilic surface: 89.52

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

MMs02107814
KEYORGANICS-ZINC01403031