MMsINC Database Search


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MMsINC code: MMs02214794

Type: Neutral
Formula: C₁₁H₉ClN₄O

SMILES:

Clc1ccc(NC(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C11H9ClN4O/c12-8-2-4-9(5-3-8)15-11(17)16-10-13-6-1-7-14-10/h1-7H,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0048 kcal/mol

Physical Properties
Molecular Weight: 248.673 g/mol	logS: -3.49094	SlogP: 2.774	Reactive groups: 0

Topological Properties
Globularity: 0.0153147	Sterimol/B1: 2.33551	Sterimol/B2: 2.92428	Sterimol/B3: 3.21558
Sterimol/B4: 4.50477	Sterimol/L: 15.4323

Surface and Volume Properties
Accessible surface: 448.767	Positive charged surface: 266.633	Negative charged surface: 182.133	Volume: 217.125
Hydrophobic surface: 350.884	Hydrophilic surface: 97.883

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.