MMsINC Database Search


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MMsINC code: MMs01222318

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O1C2C1c1c(nccc1)-c1ncccc12

InChI:

InChI=1/C12H8N2O/c1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12/h1-6,11-12H/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3946 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -1.62002	SlogP: 2.4606	Reactive groups: 1

Topological Properties
Globularity: 0.012232	Sterimol/B1: 2.10172	Sterimol/B2: 2.95005	Sterimol/B3: 3.5999
Sterimol/B4: 4.91814	Sterimol/L: 12.075

Surface and Volume Properties
Accessible surface: 376.28	Positive charged surface: 249.792	Negative charged surface: 126.488	Volume: 183.125
Hydrophobic surface: 315.457	Hydrophilic surface: 60.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.