MMsINC Database Search


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MMsINC code: MMs00055592

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=Cc1cc(ccc1)-c1ncccc1

InChI:

InChI=1/C12H9NO/c14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0797 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.52803	SlogP: 2.5611	Reactive groups: 1

Topological Properties
Globularity: 0.000516114	Sterimol/B1: 2.097	Sterimol/B2: 2.23529	Sterimol/B3: 3.56691
Sterimol/B4: 4.91672	Sterimol/L: 12.8466

Surface and Volume Properties
Accessible surface: 382.851	Positive charged surface: 223.98	Negative charged surface: 154.427	Volume: 184
Hydrophobic surface: 308.736	Hydrophilic surface: 74.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.