MMsINC Database Search


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MMsINC code: MMs02109156

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc2ncnc(NCCc3cc(OC)c(OC)cc3)c2cc1

InChI:

InChI=1/C18H18ClN3O2/c1-23-16-6-3-12(9-17(16)24-2)7-8-20-18-14-5-4-13(19)10-15(14)21-11-22-18/h3-6,9-11H,7-8H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.281 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.90656	SlogP: 3.95497	Reactive groups: 0

Topological Properties
Globularity: 0.0825943	Sterimol/B1: 2.19985	Sterimol/B2: 4.22449	Sterimol/B3: 4.8859
Sterimol/B4: 7.23019	Sterimol/L: 19.574

Surface and Volume Properties
Accessible surface: 617.972	Positive charged surface: 409.294	Negative charged surface: 202.652	Volume: 320.375
Hydrophobic surface: 516.883	Hydrophilic surface: 101.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.