MMsINC Database Search


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MMsINC code: MMs02660329

Type: Neutral
Formula: C₁₁H₁₁ClN₂O

SMILES:

Clc1cc2c(nc(nc2OCC)C)cc1

InChI:

InChI=1/C11H11ClN2O/c1-3-15-11-9-6-8(12)4-5-10(9)13-7(2)14-11/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4136 kcal/mol

Physical Properties
Molecular Weight: 222.675 g/mol	logS: -3.54985	SlogP: 2.99032	Reactive groups: 0

Topological Properties
Globularity: 0.0265514	Sterimol/B1: 2.37486	Sterimol/B2: 2.51334	Sterimol/B3: 4.58319
Sterimol/B4: 7.05764	Sterimol/L: 12.3637

Surface and Volume Properties
Accessible surface: 440.899	Positive charged surface: 252.705	Negative charged surface: 182.511	Volume: 205.375
Hydrophobic surface: 374.577	Hydrophilic surface: 66.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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.