MMsINC Database Search


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MMsINC code: MMs02819680

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2nccc(c2)C)c(OC)cc1

InChI:

InChI=1/C14H14ClN3O2/c1-9-5-6-16-13(7-9)18-14(19)17-11-8-10(15)3-4-12(11)20-2/h3-8H,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3047 kcal/mol

Physical Properties
Molecular Weight: 291.738 g/mol	logS: -3.56376	SlogP: 3.69602	Reactive groups: 0

Topological Properties
Globularity: 0.017034	Sterimol/B1: 2.52619	Sterimol/B2: 2.94864	Sterimol/B3: 3.86669
Sterimol/B4: 7.1447	Sterimol/L: 15.4892

Surface and Volume Properties
Accessible surface: 528.837	Positive charged surface: 335.907	Negative charged surface: 192.93	Volume: 264.875
Hydrophobic surface: 450.336	Hydrophilic surface: 78.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.