MMsINC Database Search


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MMsINC code: MMs02635977

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2ccc(OC)nc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9032 kcal/mol

Physical Properties
Molecular Weight: 291.738 g/mol	logS: -3.25031	SlogP: 3.69602	Reactive groups: 0

Topological Properties
Globularity: 0.024465	Sterimol/B1: 3.09813	Sterimol/B2: 3.19348	Sterimol/B3: 3.5994
Sterimol/B4: 5.15724	Sterimol/L: 17.598

Surface and Volume Properties
Accessible surface: 532.21	Positive charged surface: 341.049	Negative charged surface: 191.161	Volume: 264.25
Hydrophobic surface: 446.828	Hydrophilic surface: 85.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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.