MMsINC Database Search


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MMsINC code: MMs02390956

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O=C/1c2c3c(cccc3ccc2)\C\1=N\N

InChI:

InChI=1/C12H8N2O/c13-14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)15/h1-6H,13H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.796 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -4.20211	SlogP: 1.6989	Reactive groups: 0

Topological Properties
Globularity: 0.00167711	Sterimol/B1: 2.10648	Sterimol/B2: 2.14933	Sterimol/B3: 2.48853
Sterimol/B4: 7.67366	Sterimol/L: 11.5697

Surface and Volume Properties
Accessible surface: 372.728	Positive charged surface: 190.923	Negative charged surface: 171.644	Volume: 181.5
Hydrophobic surface: 237.461	Hydrophilic surface: 135.267

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.