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MMsINC code: MMs01239975

Type: Neutral
Formula: C₁₆H₁₇ClN₅O₃+

SMILES:

Clc1[nH+]c2N(C)C(=O)N(C)C(=O)c2n1CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H16ClN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3549 kcal/mol

Physical Properties
Molecular Weight: 362.797 g/mol	logS: -4.47032	SlogP: 1.81092	Reactive groups: 0

Topological Properties
Globularity: 0.105741	Sterimol/B1: 3.00595	Sterimol/B2: 4.31531	Sterimol/B3: 5.10501
Sterimol/B4: 7.28243	Sterimol/L: 15.748

Surface and Volume Properties
Accessible surface: 577.452	Positive charged surface: 371.905	Negative charged surface: 205.547	Volume: 318
Hydrophobic surface: 440.343	Hydrophilic surface: 137.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01239976
ENAMINE-ZINC01414402