MMsINC Database Search


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MMsINC code: MMs00875770

Type: Tautomer
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCNC(=O)C=1CCCNC=1O

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/h3-6,17,21H,1-2,7-9H2,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7921 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -2.68279	SlogP: 1.339	Reactive groups: 0

Topological Properties
Globularity: 0.00983249	Sterimol/B1: 2.6534	Sterimol/B2: 2.86297	Sterimol/B3: 3.01018
Sterimol/B4: 5.77673	Sterimol/L: 19.8982

Surface and Volume Properties
Accessible surface: 572.529	Positive charged surface: 358.649	Negative charged surface: 213.88	Volume: 292.75
Hydrophobic surface: 422.279	Hydrophilic surface: 150.25

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00875768
CHEMDIV-ZINC02450163