MMsINC Database Search


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MMsINC code: MMs00384079

Type: Neutral
Formula: C₁₁H₁₄ClN₃O

SMILES:

ClCCNc1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C11H14ClN3O/c1-15-10-4-3-8(16-2)7-9(10)14-11(15)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6117 kcal/mol

Physical Properties
Molecular Weight: 239.706 g/mol	logS: -2.91245	SlogP: 2.5918	Reactive groups: 1

Topological Properties
Globularity: 0.0168773	Sterimol/B1: 2.08605	Sterimol/B2: 2.38274	Sterimol/B3: 2.51231
Sterimol/B4: 6.937	Sterimol/L: 15.771

Surface and Volume Properties
Accessible surface: 467.786	Positive charged surface: 320.264	Negative charged surface: 147.523	Volume: 226.125
Hydrophobic surface: 340.795	Hydrophilic surface: 126.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.