MMsINC Database Search


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MMsINC code: MMs01182429

Type: Tautomer
Formula: C₁₇H₁₉ClN₄+2

SMILES:

Clc1ccccc1Cn1cc[nH+]c1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C17H17ClN4/c18-16-6-2-1-5-15(16)13-22-9-8-21-17(22)12-20-11-14-4-3-7-19-10-14/h1-10,20H,11-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4486 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -2.4186	SlogP: 2.4617	Reactive groups: 0

Topological Properties
Globularity: 0.182638	Sterimol/B1: 2.2529	Sterimol/B2: 2.76106	Sterimol/B3: 5.55529
Sterimol/B4: 7.46954	Sterimol/L: 13.5955

Surface and Volume Properties
Accessible surface: 522.087	Positive charged surface: 389.217	Negative charged surface: 132.87	Volume: 310
Hydrophobic surface: 403.814	Hydrophilic surface: 118.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01182428
COMGENEX-ZINC06687872