MMsINC Database Search


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MMsINC code: MMs01530884

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1ccccc1O

InChI:

InChI=1/C14H11ClN2O3/c15-10-7-5-9(6-8-10)13(19)16-17-14(20)11-3-1-2-4-12(11)18/h1-8,18H,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1104 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.95574	SlogP: 2.1204	Reactive groups: 0

Topological Properties
Globularity: 0.00120157	Sterimol/B1: 2.14268	Sterimol/B2: 2.19058	Sterimol/B3: 2.53585
Sterimol/B4: 5.80779	Sterimol/L: 17.6591

Surface and Volume Properties
Accessible surface: 508.596	Positive charged surface: 228.098	Negative charged surface: 280.498	Volume: 253.5
Hydrophobic surface: 377.406	Hydrophilic surface: 131.19

Pharmacophoric Properties
Hydrogen bond donors: 3	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.