MMsINC Database Search


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MMsINC code: MMs00408143

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(=O)C)CC

InChI:

InChI=1/C13H14ClN3O2/c1-3-17(9(2)18)8-12-15-13(16-19-12)10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.398 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -4.29273	SlogP: 3.0248	Reactive groups: 0

Topological Properties
Globularity: 0.0570173	Sterimol/B1: 2.99849	Sterimol/B2: 3.02239	Sterimol/B3: 3.77967
Sterimol/B4: 5.1722	Sterimol/L: 16.2095

Surface and Volume Properties
Accessible surface: 505.472	Positive charged surface: 268.17	Negative charged surface: 237.302	Volume: 255.25
Hydrophobic surface: 397.512	Hydrophilic surface: 107.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.