MMsINC Database Search


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MMsINC code: MMs02302755

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C(N)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C15H11NO/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9539 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -5.39276	SlogP: 3.0919	Reactive groups: 0

Topological Properties
Globularity: 1.76002e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10098	Sterimol/B3: 3.49139
Sterimol/B4: 6.06362	Sterimol/L: 13.3717

Surface and Volume Properties
Accessible surface: 422.112	Positive charged surface: 206.199	Negative charged surface: 193.77	Volume: 216
Hydrophobic surface: 319.467	Hydrophilic surface: 102.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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.