MMsINC Database Search


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MMsINC code: MMs00117773

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)Nc1ccccc1OC

InChI:

InChI=1/C13H12ClN3O2/c1-19-11-5-3-2-4-10(11)16-13(18)17-12-7-6-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6435 kcal/mol

Physical Properties
Molecular Weight: 277.711 g/mol	logS: -3.08984	SlogP: 3.3876	Reactive groups: 0

Topological Properties
Globularity: 0.018747	Sterimol/B1: 2.41707	Sterimol/B2: 2.56911	Sterimol/B3: 3.07149
Sterimol/B4: 7.08549	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 503.518	Positive charged surface: 311.408	Negative charged surface: 192.111	Volume: 248.125
Hydrophobic surface: 425.458	Hydrophilic surface: 78.06

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.