MMsINC Database Search


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MMsINC code: MMs00458036

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

O=C1Nc2c(-c3[nH]c4c(c13)cccc4)cccc2

InChI:

InChI=1/C15H10N2O/c18-15-13-9-5-1-3-7-11(9)16-14(13)10-6-2-4-8-12(10)17-15/h1-8,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5175 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -4.39445	SlogP: 3.4006	Reactive groups: 0

Topological Properties
Globularity: 6.73969e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09922	Sterimol/B3: 4.23526
Sterimol/B4: 4.7191	Sterimol/L: 13.8483

Surface and Volume Properties
Accessible surface: 429.436	Positive charged surface: 221.352	Negative charged surface: 202.241	Volume: 222.75
Hydrophobic surface: 338.448	Hydrophilic surface: 90.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.