MMsINC Database Search


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MMsINC code: MMs00046533

Type: Neutral
Formula: C₁₁H₇NO

SMILES:

O=C1Nc2c3c1cccc3ccc2

InChI:

InChI=1/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2837 kcal/mol

Physical Properties
Molecular Weight: 169.183 g/mol	logS: -3.58725	SlogP: 2.4055	Reactive groups: 0

Topological Properties
Globularity: 4.07802e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09913	Sterimol/B3: 3.30294
Sterimol/B4: 6.22041	Sterimol/L: 9.6592

Surface and Volume Properties
Accessible surface: 340.117	Positive charged surface: 180.373	Negative charged surface: 148.923	Volume: 158.625
Hydrophobic surface: 256.425	Hydrophilic surface: 83.692

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.