MMsINC Database Search


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MMsINC code: MMs03958815

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)C=O

InChI:

InChI=1/C14H14ClN3O2/c15-11-1-2-12-10(7-11)8-13(16-12)14(20)18-5-3-17(9-19)4-6-18/h1-2,7-9,16H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0367 kcal/mol

Physical Properties
Molecular Weight: 291.738 g/mol	logS: -2.71383	SlogP: 1.7355	Reactive groups: 0

Topological Properties
Globularity: 0.071146	Sterimol/B1: 3.00551	Sterimol/B2: 3.18283	Sterimol/B3: 3.56848
Sterimol/B4: 5.68401	Sterimol/L: 15.8893

Surface and Volume Properties
Accessible surface: 495.532	Positive charged surface: 286.282	Negative charged surface: 203.404	Volume: 259.75
Hydrophobic surface: 386.465	Hydrophilic surface: 109.067

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.