MMsINC Database Search


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MMsINC code: MMs00286471

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O\N=C\1/c2c(-c3ncccc/13)cccc2

InChI:

InChI=1/C12H8N2O/c15-14-12-9-5-2-1-4-8(9)11-10(12)6-3-7-13-11/h1-7,15H/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2231 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.76445	SlogP: 2.2886	Reactive groups: 0

Topological Properties
Globularity: 8.66302e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09902	Sterimol/B3: 2.66824
Sterimol/B4: 7.3672	Sterimol/L: 11.9737

Surface and Volume Properties
Accessible surface: 385.75	Positive charged surface: 228.89	Negative charged surface: 151.045	Volume: 185.25
Hydrophobic surface: 289.506	Hydrophilic surface: 96.244

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.