MMsINC Database Search


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MMsINC code: MMs03110005

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccccc1-c1nc(NCc2ccccc2OC)ccn1

InChI:

InChI=1/C18H16ClN3O/c1-23-16-9-5-2-6-13(16)12-21-17-10-11-20-18(22-17)14-7-3-4-8-15(14)19/h2-11H,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1589 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -5.63369	SlogP: 4.6841	Reactive groups: 0

Topological Properties
Globularity: 0.102319	Sterimol/B1: 2.42073	Sterimol/B2: 3.1315	Sterimol/B3: 6.8006
Sterimol/B4: 6.96983	Sterimol/L: 16.6286

Surface and Volume Properties
Accessible surface: 583.895	Positive charged surface: 364.775	Negative charged surface: 214.003	Volume: 306.5
Hydrophobic surface: 538.491	Hydrophilic surface: 45.404

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.