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MMsINC code: MMs00875769

Type: Tautomer
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCNC(=O)C1CCCNC1=O

InChI:

InChI=1/C15H18ClN3O3/c16-11-5-3-10(4-6-11)13(20)18-8-9-19-15(22)12-2-1-7-17-14(12)21/h3-6,12H,1-2,7-9H2,(H,17,21)(H,18,20)(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1422 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -2.9193	SlogP: 0.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0234567	Sterimol/B1: 2.66082	Sterimol/B2: 2.93038	Sterimol/B3: 3.39637
Sterimol/B4: 5.21296	Sterimol/L: 19.7277

Surface and Volume Properties
Accessible surface: 569.643	Positive charged surface: 347.515	Negative charged surface: 222.128	Volume: 290.375
Hydrophobic surface: 429.954	Hydrophilic surface: 139.689

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

MMs00875768
CHEMDIV-ZINC02450163