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MMsINC code: MMs01899714

Type: Ionized
Formula: C₁₆H₁₉ClN₅O+

SMILES:

Clc1cc2c3N=CN(CCN4CC[NH2+]CC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H18ClN5O/c17-11-1-2-13-12(9-11)14-15(20-13)16(23)22(10-19-14)8-7-21-5-3-18-4-6-21/h1-2,9-10,18,20H,3-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.824 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -2.94813	SlogP: 0.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0364692	Sterimol/B1: 3.00219	Sterimol/B2: 3.41283	Sterimol/B3: 3.76979
Sterimol/B4: 4.44257	Sterimol/L: 18.4402

Surface and Volume Properties
Accessible surface: 571.758	Positive charged surface: 385.653	Negative charged surface: 180.018	Volume: 306.5
Hydrophobic surface: 413.235	Hydrophilic surface: 158.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01899713
IBS-ZINC04834588