MMsINC Database Search


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MMsINC code: MMs01386671

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1ccc(cc1)-c1nn(cc1C[NH2+]C)-c1ccccc1

InChI:

InChI=1/C17H16ClN3/c1-19-11-14-12-21(16-5-3-2-4-6-16)20-17(14)13-7-9-15(18)10-8-13/h2-10,12,19H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6311 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -4.38437	SlogP: 3.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0682753	Sterimol/B1: 2.45923	Sterimol/B2: 2.66882	Sterimol/B3: 4.30188
Sterimol/B4: 9.06256	Sterimol/L: 15.6946

Surface and Volume Properties
Accessible surface: 559.833	Positive charged surface: 319.785	Negative charged surface: 240.048	Volume: 296.25
Hydrophobic surface: 478.588	Hydrophilic surface: 81.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs01386672
ENAMINE-ZINC03346492