MMsINC Database Search


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MMsINC code: MMs03756607

Type: Neutral
Formula: C₁₉H₁₆ClN₄+

SMILES:

Clc1ccc(cc1)-c1c2c([n+]([nH]c2C)-c2ncccc2)nc(c1)C

InChI:

InChI=1/C19H15ClN4/c1-12-11-16(14-6-8-15(20)9-7-14)18-13(2)23-24(19(18)22-12)17-5-3-4-10-21-17/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.377 kcal/mol

Physical Properties
Molecular Weight: 335.818 g/mol	logS: -6.18057	SlogP: 4.17184	Reactive groups: 0

Topological Properties
Globularity: 0.0394409	Sterimol/B1: 1.98743	Sterimol/B2: 3.02637	Sterimol/B3: 3.18802
Sterimol/B4: 8.9581	Sterimol/L: 17.662

Surface and Volume Properties
Accessible surface: 569.763	Positive charged surface: 319.066	Negative charged surface: 241.655	Volume: 319.125
Hydrophobic surface: 517.349	Hydrophilic surface: 52.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.