MMsINC Database Search


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MMsINC code: MMs02418192

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=Nn1c2c(c3c1cccc3)c(ccc2C)C

InChI:

InChI=1/C14H12N2O/c1-9-7-8-10(2)14-13(9)11-5-3-4-6-12(11)16(14)15-17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0468 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.5892	SlogP: 3.94084	Reactive groups: 0

Topological Properties
Globularity: 0.0170013	Sterimol/B1: 2.22473	Sterimol/B2: 2.51253	Sterimol/B3: 2.5193
Sterimol/B4: 8.57367	Sterimol/L: 11.7576

Surface and Volume Properties
Accessible surface: 419.638	Positive charged surface: 191.019	Negative charged surface: 216.65	Volume: 219
Hydrophobic surface: 418.952	Hydrophilic surface: 0.68599999999998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.