MMsINC Database Search


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MMsINC code: MMs00042484

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C(Nc1ccncc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.561 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.09673	SlogP: 2.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0185644	Sterimol/B1: 2.46648	Sterimol/B2: 2.56181	Sterimol/B3: 3.47908
Sterimol/B4: 3.97533	Sterimol/L: 13.5151

Surface and Volume Properties
Accessible surface: 408.386	Positive charged surface: 251.628	Negative charged surface: 156.759	Volume: 193.375
Hydrophobic surface: 353.735	Hydrophilic surface: 54.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.