MMsINC Database Search


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MMsINC code: MMs02183596

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1nc(cnc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C12H10ClN3O/c1-8-3-2-4-9(5-8)15-12(17)10-6-14-7-11(13)16-10/h2-7H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7491 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.51098	SlogP: 2.69072	Reactive groups: 0

Topological Properties
Globularity: 0.0221224	Sterimol/B1: 2.33196	Sterimol/B2: 3.41091	Sterimol/B3: 3.41741
Sterimol/B4: 5.75726	Sterimol/L: 14.5971

Surface and Volume Properties
Accessible surface: 458.393	Positive charged surface: 254.473	Negative charged surface: 203.92	Volume: 223.375
Hydrophobic surface: 375.455	Hydrophilic surface: 82.938

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.