MMsINC Database Search


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MMsINC code: MMs02096360

Type: Neutral
Formula: C₁₄H₁₃ClN₃+

SMILES:

Clc1ncccc1-c1[nH+]c2c(n1CC)cccc2

InChI:

InChI=1/C14H12ClN3/c1-2-18-12-8-4-3-7-11(12)17-14(18)10-6-5-9-16-13(10)15/h3-9H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5059 kcal/mol

Physical Properties
Molecular Weight: 258.732 g/mol	logS: -4.47448	SlogP: 3.4571	Reactive groups: 0

Topological Properties
Globularity: 0.119924	Sterimol/B1: 2.50702	Sterimol/B2: 3.98791	Sterimol/B3: 4.40367
Sterimol/B4: 7.21529	Sterimol/L: 13.639

Surface and Volume Properties
Accessible surface: 464.594	Positive charged surface: 274.563	Negative charged surface: 190.031	Volume: 245.75
Hydrophobic surface: 384.454	Hydrophilic surface: 80.14

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

MMs02096361
KEYORGANICS-ZINC01386034