MMsINC Database Search


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MMsINC code: MMs01730007

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

O=C1N(N)Cc2c1cccc2

InChI:

InChI=1/C8H8N2O/c9-10-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -1.63334	SlogP: 0.7825	Reactive groups: 0

Topological Properties
Globularity: 0.0208526	Sterimol/B1: 2.24896	Sterimol/B2: 2.50728	Sterimol/B3: 3.2963
Sterimol/B4: 4.61691	Sterimol/L: 10.4711

Surface and Volume Properties
Accessible surface: 326.807	Positive charged surface: 198.189	Negative charged surface: 128.618	Volume: 141.375
Hydrophobic surface: 208.691	Hydrophilic surface: 118.116

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.