MMsINC Database Search


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MMsINC code: MMs01205671

Type: Neutral
Formula: C₁₄H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(N3CCOCC3)c2cc1)CC

InChI:

InChI=1/C14H16ClN3O/c1-2-13-16-12-9-10(15)3-4-11(12)14(17-13)18-5-7-19-8-6-18/h3-4,9H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1545 kcal/mol

Physical Properties
Molecular Weight: 277.755 g/mol	logS: -3.59292	SlogP: 2.68217	Reactive groups: 0

Topological Properties
Globularity: 0.155697	Sterimol/B1: 2.46797	Sterimol/B2: 2.91352	Sterimol/B3: 4.23442
Sterimol/B4: 10.0786	Sterimol/L: 11.3534

Surface and Volume Properties
Accessible surface: 501.373	Positive charged surface: 330.402	Negative charged surface: 166.877	Volume: 258.75
Hydrophobic surface: 432.507	Hydrophilic surface: 68.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.