MMsINC Database Search


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MMsINC code: MMs02857800

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₃

SMILES:

Clc1nc(N2CCOCC2)c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C14H16ClN3O3/c1-19-11-7-9-10(8-12(11)20-2)16-14(15)17-13(9)18-3-5-21-6-4-18/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.436 kcal/mol

Physical Properties
Molecular Weight: 309.753 g/mol	logS: -4.10136	SlogP: 2.137	Reactive groups: 1

Topological Properties
Globularity: 0.088854	Sterimol/B1: 2.51849	Sterimol/B2: 3.57507	Sterimol/B3: 3.58149
Sterimol/B4: 10.4281	Sterimol/L: 14.316

Surface and Volume Properties
Accessible surface: 525.807	Positive charged surface: 385.111	Negative charged surface: 136.119	Volume: 277.125
Hydrophobic surface: 448.813	Hydrophilic surface: 76.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.