MMsINC Database Search


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MMsINC code: MMs01744070

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

O=C1c2cc(cnc2-c2c1cccc2)C

InChI:

InChI=1/C13H9NO/c1-8-6-11-12(14-7-8)9-4-2-3-5-10(9)13(11)15/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5718 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.1097	SlogP: 2.60142	Reactive groups: 0

Topological Properties
Globularity: 0.00690209	Sterimol/B1: 2.10237	Sterimol/B2: 2.51204	Sterimol/B3: 4.02717
Sterimol/B4: 4.63021	Sterimol/L: 12.8943

Surface and Volume Properties
Accessible surface: 397.362	Positive charged surface: 230.535	Negative charged surface: 160.961	Volume: 191.875
Hydrophobic surface: 329.046	Hydrophilic surface: 68.316

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.