MMsINC Database Search


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MMsINC code: MMs00018389

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O\N=C(\c1ccccc1)/c1ncccc1

InChI:

InChI=1/C12H10N2O/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9,15H/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1747 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.16769	SlogP: 2.3082	Reactive groups: 0

Topological Properties
Globularity: 0.0405317	Sterimol/B1: 2.68671	Sterimol/B2: 2.74843	Sterimol/B3: 2.98772
Sterimol/B4: 6.44491	Sterimol/L: 12.1357

Surface and Volume Properties
Accessible surface: 402.077	Positive charged surface: 245.23	Negative charged surface: 156.847	Volume: 196.75
Hydrophobic surface: 327.234	Hydrophilic surface: 74.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.