MMsINC Database Search


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MMsINC code: MMs01541324

Type: Tautomer
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H16ClN3O3/c19-14-6-4-13(5-7-14)8-9-20-17(23)12-25-18(24)15-11-22-10-2-1-3-16(22)21-15/h1-7,10-11H,8-9,12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0038 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -3.8866	SlogP: 2.54967	Reactive groups: 0

Topological Properties
Globularity: 0.0220325	Sterimol/B1: 2.42264	Sterimol/B2: 3.61819	Sterimol/B3: 3.61902
Sterimol/B4: 6.58538	Sterimol/L: 22.0958

Surface and Volume Properties
Accessible surface: 642.344	Positive charged surface: 335.56	Negative charged surface: 306.784	Volume: 324
Hydrophobic surface: 509.687	Hydrophilic surface: 132.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01541323
ENAMINE-ZINC04485139