MMsINC Database Search


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MMsINC code: MMs02096994

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O=C1c2cc(N)ccc2-c2ncccc12

InChI:

InChI=1/C12H8N2O/c13-7-3-4-8-10(6-7)12(15)9-2-1-5-14-11(8)9/h1-6H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5524 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.67011	SlogP: 1.8752	Reactive groups: 0

Topological Properties
Globularity: 1.00483e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09922	Sterimol/B3: 4.08839
Sterimol/B4: 4.63878	Sterimol/L: 12.7686

Surface and Volume Properties
Accessible surface: 385.981	Positive charged surface: 235.826	Negative charged surface: 144.516	Volume: 184.875
Hydrophobic surface: 257.868	Hydrophilic surface: 128.113

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.