MMsINC Database Search


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MMsINC code: MMs00328709

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)NC(C)C

InChI:

InChI=1/C14H16ClN3O2/c1-9(2)16-12(19)7-8-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.727 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -4.66196	SlogP: 2.84717	Reactive groups: 0

Topological Properties
Globularity: 0.038402	Sterimol/B1: 2.79434	Sterimol/B2: 2.99461	Sterimol/B3: 3.94819
Sterimol/B4: 5.52712	Sterimol/L: 18.9327

Surface and Volume Properties
Accessible surface: 560.449	Positive charged surface: 312.132	Negative charged surface: 248.318	Volume: 270.5
Hydrophobic surface: 427.417	Hydrophilic surface: 133.032

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

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Ions/Tautomers related molecules: no related molecules available.