MMsINC Database Search


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MMsINC code: MMs03257059

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccncc2)ccc1

InChI:

InChI=1/C12H10ClN3O/c13-9-2-1-3-11(8-9)16-12(17)15-10-4-6-14-7-5-10/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2192 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.7282	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0405787	Sterimol/B1: 2.40345	Sterimol/B2: 3.11724	Sterimol/B3: 3.8348
Sterimol/B4: 5.525	Sterimol/L: 14.3314

Surface and Volume Properties
Accessible surface: 455.769	Positive charged surface: 263.24	Negative charged surface: 192.529	Volume: 221.5
Hydrophobic surface: 380.144	Hydrophilic surface: 75.625

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.