MMsINC Database Search


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MMsINC code: MMs02625480

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1cc2c(NC(=O)CN=C2C=2CCCCC=2)cc1

InChI:

InChI=1/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7943 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.64176	SlogP: 3.5816	Reactive groups: 0

Topological Properties
Globularity: 0.162101	Sterimol/B1: 3.11481	Sterimol/B2: 3.92039	Sterimol/B3: 3.96162
Sterimol/B4: 7.52455	Sterimol/L: 12.1058

Surface and Volume Properties
Accessible surface: 486.078	Positive charged surface: 286.233	Negative charged surface: 199.846	Volume: 257.5
Hydrophobic surface: 398.771	Hydrophilic surface: 87.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.