MMsINC Database Search


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MMsINC code: MMs02316446

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=N)N2CCCc3cc(OC)ccc23)cc1

InChI:

InChI=1/C17H18ClN3O/c1-22-15-8-9-16-12(11-15)3-2-10-21(16)17(19)20-14-6-4-13(18)5-7-14/h4-9,11H,2-3,10H2,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8223 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -4.51713	SlogP: 4.14804	Reactive groups: 0

Topological Properties
Globularity: 0.092939	Sterimol/B1: 3.13661	Sterimol/B2: 4.1703	Sterimol/B3: 4.41952
Sterimol/B4: 7.2552	Sterimol/L: 15.2448

Surface and Volume Properties
Accessible surface: 553.8	Positive charged surface: 344.105	Negative charged surface: 209.695	Volume: 296.625
Hydrophobic surface: 494.38	Hydrophilic surface: 59.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.