MMsINC Database Search


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MMsINC code: MMs00612103

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccccc1NC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C13H12ClN3O/c1-9-5-4-8-12(15-9)17-13(18)16-11-7-3-2-6-10(11)14/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)=45.9078 kcal/mol

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

Topological Properties
Globularity: 0.0173709	Sterimol/B1: 1.97123	Sterimol/B2: 2.66219	Sterimol/B3: 2.96846
Sterimol/B4: 7.06313	Sterimol/L: 14.3921

Surface and Volume Properties
Accessible surface: 488.919	Positive charged surface: 263.873	Negative charged surface: 225.046	Volume: 238.625
Hydrophobic surface: 422.449	Hydrophilic surface: 66.47

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.