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MMsINC code: MMs01554695

Type: Tautomer
Formula: C₁₆H₁₇ClN₅O₃+

SMILES:

Clc1cc(NC(=O)C(n2c3c([nH+]c2)N(C)C(=O)N(C)C3=O)C)ccc1

InChI:

InChI=1/C16H16ClN5O3/c1-9(14(23)19-11-6-4-5-10(17)7-11)22-8-18-13-12(22)15(24)21(3)16(25)20(13)2/h4-9H,1-3H3,(H,19,23)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6014 kcal/mol

Physical Properties
Molecular Weight: 362.797 g/mol	logS: -3.72187	SlogP: 1.8926	Reactive groups: 0

Topological Properties
Globularity: 0.065608	Sterimol/B1: 2.0017	Sterimol/B2: 4.59012	Sterimol/B3: 5.29598
Sterimol/B4: 5.71714	Sterimol/L: 16.935

Surface and Volume Properties
Accessible surface: 597.204	Positive charged surface: 381.223	Negative charged surface: 215.981	Volume: 321
Hydrophobic surface: 428.399	Hydrophilic surface: 168.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs01554694
ENAMINE-ZINC04829729