MMsINC Database Search


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MMsINC code: MMs00839997

Type: Neutral
Formula: C₁₁H₁₃ClN₂O

SMILES:

Clc1ccc(NC=2OCC(N=2)(C)C)cc1

InChI:

InChI=1/C11H13ClN2O/c1-11(2)7-15-10(14-11)13-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4712 kcal/mol

Physical Properties
Molecular Weight: 224.691 g/mol	logS: -3.29611	SlogP: 2.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0731283	Sterimol/B1: 2.17478	Sterimol/B2: 3.15047	Sterimol/B3: 4.59876
Sterimol/B4: 4.7326	Sterimol/L: 13.8942

Surface and Volume Properties
Accessible surface: 435.6	Positive charged surface: 250.933	Negative charged surface: 184.667	Volume: 212.25
Hydrophobic surface: 355.234	Hydrophilic surface: 80.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.