MMsINC Database Search


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MMsINC code: MMs00122036

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C(N)c1c2c(cc3c(c2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6472 kcal/mol

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

Topological Properties
Globularity: 0.000249665	Sterimol/B1: 2.097	Sterimol/B2: 2.14249	Sterimol/B3: 4.29817
Sterimol/B4: 4.98197	Sterimol/L: 12.7416

Surface and Volume Properties
Accessible surface: 429.481	Positive charged surface: 215.791	Negative charged surface: 191.547	Volume: 219.5
Hydrophobic surface: 332.833	Hydrophilic surface: 96.648

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.