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MMsINC code: MMs01005553

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₄+

SMILES:

Clc1cc(ccc1)-c1c2n(nc1C)C[NH+](CN2)Cc1ccc(Cl)cc1

InChI:

InChI=1/C19H18Cl2N4/c1-13-18(15-3-2-4-17(21)9-15)19-22-11-24(12-25(19)23-13)10-14-5-7-16(20)8-6-14/h2-9,22H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0767 kcal/mol

Physical Properties
Molecular Weight: 374.295 g/mol	logS: -5.23224	SlogP: 4.12372	Reactive groups: 0

Topological Properties
Globularity: 0.107605	Sterimol/B1: 2.55266	Sterimol/B2: 3.93638	Sterimol/B3: 4.81222
Sterimol/B4: 8.32816	Sterimol/L: 15.9222

Surface and Volume Properties
Accessible surface: 624.507	Positive charged surface: 326.521	Negative charged surface: 297.986	Volume: 343.875
Hydrophobic surface: 568.26	Hydrophilic surface: 56.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01005554
CHEMDIV-ZINC06737333