MMsINC Database Search


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MMsINC code: MMs03752146

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1cc(ccc1)CNCCNC(=O)c1cccnc1

InChI:

InChI=1/C15H16ClN3O/c16-14-5-1-3-12(9-14)10-18-7-8-19-15(20)13-4-2-6-17-11-13/h1-6,9,11,18H,7-8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2046 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -2.542	SlogP: 2.521	Reactive groups: 0

Topological Properties
Globularity: 0.0408926	Sterimol/B1: 2.4261	Sterimol/B2: 3.4936	Sterimol/B3: 3.75058
Sterimol/B4: 5.93216	Sterimol/L: 18.5235

Surface and Volume Properties
Accessible surface: 559.023	Positive charged surface: 339.338	Negative charged surface: 219.684	Volume: 277.25
Hydrophobic surface: 476.979	Hydrophilic surface: 82.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03752147
PUBCHEM-ZINC06471365