MMsINC Database Search


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MMsINC code: MMs02905036

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O(\C(=N/C#N)\c1ccccc1)C

InChI:

InChI=1/C9H8N2O/c1-12-9(11-7-10)8-5-3-2-4-6-8/h2-6H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5853 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.29471	SlogP: 1.56068	Reactive groups: 0

Topological Properties
Globularity: 0.0543789	Sterimol/B1: 2.29566	Sterimol/B2: 3.31025	Sterimol/B3: 3.38604
Sterimol/B4: 5.65713	Sterimol/L: 11.0275

Surface and Volume Properties
Accessible surface: 359.371	Positive charged surface: 228.742	Negative charged surface: 130.629	Volume: 161.25
Hydrophobic surface: 267.944	Hydrophilic surface: 91.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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.