MMsINC Database Search


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MMsINC code: MMs00592275

Type: Neutral
Formula: C₁₄H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CNc1nc(cc(O)n1)CCC

InChI:

InChI=1/C14H16ClN3O/c1-2-3-12-8-13(19)18-14(17-12)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.00164429 kcal/mol

Physical Properties
Molecular Weight: 277.755 g/mol	logS: -4.16782	SlogP: 3.66657	Reactive groups: 0

Topological Properties
Globularity: 0.062259	Sterimol/B1: 2.36509	Sterimol/B2: 3.64106	Sterimol/B3: 3.64808
Sterimol/B4: 8.31077	Sterimol/L: 16.5048

Surface and Volume Properties
Accessible surface: 542.812	Positive charged surface: 325.247	Negative charged surface: 217.566	Volume: 264
Hydrophobic surface: 407.124	Hydrophilic surface: 135.688

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: no related molecules available.