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MMsINC code: MMs01261705

Type: Tautomer
Formula: C₁₆H₁₇ClN₅O₃+

SMILES:

Clc1cc(ccc1NC(=O)Cn1c2c([nH+]c1)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C16H16ClN5O3/c1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h4-6,8H,7H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4566 kcal/mol

Physical Properties
Molecular Weight: 362.797 g/mol	logS: -3.86858	SlogP: 1.81092	Reactive groups: 0

Topological Properties
Globularity: 0.102769	Sterimol/B1: 2.9232	Sterimol/B2: 4.73673	Sterimol/B3: 5.22248
Sterimol/B4: 5.91378	Sterimol/L: 16.0621

Surface and Volume Properties
Accessible surface: 567.595	Positive charged surface: 395.671	Negative charged surface: 171.924	Volume: 321.25
Hydrophobic surface: 418.493	Hydrophilic surface: 149.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01261704
ENAMINE-ZINC02630253