MMsINC Database Search


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MMsINC code: MMs02999214

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(N)c1cc2c(-c3c(cccc3)C2C)cc1

InChI:

InChI=1/C15H13NO/c1-9-11-4-2-3-5-12(11)13-7-6-10(15(16)17)8-14(9)13/h2-9H,1H3,(H2,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0276 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.04948	SlogP: 2.9177	Reactive groups: 0

Topological Properties
Globularity: 0.0262408	Sterimol/B1: 1.485	Sterimol/B2: 2.73941	Sterimol/B3: 4.54137
Sterimol/B4: 6.29522	Sterimol/L: 14.0977

Surface and Volume Properties
Accessible surface: 431.491	Positive charged surface: 244.302	Negative charged surface: 177.809	Volume: 223
Hydrophobic surface: 306.371	Hydrophilic surface: 125.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.