MMsINC Database Search


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MMsINC code: MMs00699874

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C17H16ClN3O/c1-22-10-9-19-17-14-7-2-3-8-15(14)20-16(21-17)12-5-4-6-13(18)11-12/h2-8,11H,9-10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4233 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.80473	SlogP: 4.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0200344	Sterimol/B1: 2.42436	Sterimol/B2: 3.5193	Sterimol/B3: 4.72585
Sterimol/B4: 9.04527	Sterimol/L: 15.2447

Surface and Volume Properties
Accessible surface: 566.881	Positive charged surface: 337.098	Negative charged surface: 220.062	Volume: 296.125
Hydrophobic surface: 515.549	Hydrophilic surface: 51.332

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.