MMsINC Database Search


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MMsINC code: MMs02313181

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C(N)C=C1c2c(-c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8285 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.70119	SlogP: 2.40129	Reactive groups: 1

Topological Properties
Globularity: 0.00941373	Sterimol/B1: 2.37038	Sterimol/B2: 2.53698	Sterimol/B3: 3.94978
Sterimol/B4: 6.6688	Sterimol/L: 12.2324

Surface and Volume Properties
Accessible surface: 427.115	Positive charged surface: 229.917	Negative charged surface: 185.217	Volume: 218
Hydrophobic surface: 330.956	Hydrophilic surface: 96.159

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.