MMsINC Database Search


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MMsINC code: MMs02819959

Type: Neutral
Formula: C₁₈H₁₈ClN₅

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)CCc1cc(N)ccc1

InChI:

InChI=1/C18H18ClN5/c19-13-7-5-12(6-8-13)16-15(23-18(22)24-17(16)21)9-4-11-2-1-3-14(20)10-11/h1-3,5-8,10H,4,9,20H2,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7205 kcal/mol

Physical Properties
Molecular Weight: 339.83 g/mol	logS: -5.54137	SlogP: 3.32874	Reactive groups: 0

Topological Properties
Globularity: 0.0773449	Sterimol/B1: 3.31091	Sterimol/B2: 3.40271	Sterimol/B3: 3.78302
Sterimol/B4: 9.81691	Sterimol/L: 14.1243

Surface and Volume Properties
Accessible surface: 577.317	Positive charged surface: 347.652	Negative charged surface: 229.116	Volume: 319.25
Hydrophobic surface: 355.366	Hydrophilic surface: 221.951

Pharmacophoric Properties
Hydrogen bond donors: 3	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.