MMsINC Database Search


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MMsINC code: MMs02265085

Type: Neutral
Formula: C₁₂H₁₃ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)N1CCCCC1

InChI:

InChI=1/C12H13ClN2O/c13-9-4-5-11-10(8-9)14-12(16-11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0504 kcal/mol

Physical Properties
Molecular Weight: 236.702 g/mol	logS: -4.03248	SlogP: 3.4715	Reactive groups: 0

Topological Properties
Globularity: 0.0381792	Sterimol/B1: 2.65943	Sterimol/B2: 3.17158	Sterimol/B3: 3.32672
Sterimol/B4: 4.60876	Sterimol/L: 14.7356

Surface and Volume Properties
Accessible surface: 444.855	Positive charged surface: 279.058	Negative charged surface: 165.797	Volume: 217.25
Hydrophobic surface: 395.392	Hydrophilic surface: 49.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.