MMsINC Database Search


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MMsINC code: MMs00002899

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

O=C(N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1524 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -3.51488	SlogP: 1.9387	Reactive groups: 0

Topological Properties
Globularity: 0.000516429	Sterimol/B1: 2.097	Sterimol/B2: 2.15217	Sterimol/B3: 3.57678
Sterimol/B4: 5.47998	Sterimol/L: 10.9058

Surface and Volume Properties
Accessible surface: 354.393	Positive charged surface: 186.211	Negative charged surface: 157.11	Volume: 168.625
Hydrophobic surface: 258.732	Hydrophilic surface: 95.661

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.