MMsINC Database Search


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MMsINC code: MMs02428771

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₂

SMILES:

Clc1ccc(NC(O\N=C/c2ncccc2)=O)cc1

InChI:

InChI=1/C13H10ClN3O2/c14-10-4-6-11(7-5-10)17-13(18)19-16-9-12-3-1-2-8-15-12/h1-9H,(H,17,18)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.728 kcal/mol

Physical Properties
Molecular Weight: 275.695 g/mol	logS: -3.20847	SlogP: 3.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0105139	Sterimol/B1: 2.57312	Sterimol/B2: 2.57548	Sterimol/B3: 3.58278
Sterimol/B4: 4.77826	Sterimol/L: 17.3026

Surface and Volume Properties
Accessible surface: 496.391	Positive charged surface: 271.838	Negative charged surface: 224.553	Volume: 240.875
Hydrophobic surface: 397.307	Hydrophilic surface: 99.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.