MMsINC Database Search


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MMsINC code: MMs00080170

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2nc(ccc2)C)ccc1

InChI:

InChI=1/C13H12ClN3O/c1-9-4-2-7-12(15-9)17-13(18)16-11-6-3-5-10(14)8-11/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)=38.1118 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.35285	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.024809	Sterimol/B1: 1.9824	Sterimol/B2: 2.99496	Sterimol/B3: 3.1784
Sterimol/B4: 6.73233	Sterimol/L: 15.4012

Surface and Volume Properties
Accessible surface: 493.08	Positive charged surface: 263.363	Negative charged surface: 229.718	Volume: 238.75
Hydrophobic surface: 418.074	Hydrophilic surface: 75.006

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.