MMsINC Database Search


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MMsINC code: MMs02183593

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1nc(cnc1)C(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1058 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.19753	SlogP: 2.69072	Reactive groups: 0

Topological Properties
Globularity: 0.0189816	Sterimol/B1: 2.23294	Sterimol/B2: 2.3426	Sterimol/B3: 3.23753
Sterimol/B4: 6.55011	Sterimol/L: 14.1139

Surface and Volume Properties
Accessible surface: 453.677	Positive charged surface: 248.134	Negative charged surface: 205.543	Volume: 222.25
Hydrophobic surface: 380.123	Hydrophilic surface: 73.554

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.