MMsINC Database Search


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MMsINC code: MMs01725371

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O1C(c2ccccc2)C(=O)N=C1N

InChI:

InChI=1/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4153 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -2.34474	SlogP: 0.6947	Reactive groups: 0

Topological Properties
Globularity: 0.0712619	Sterimol/B1: 2.88406	Sterimol/B2: 3.28284	Sterimol/B3: 3.36565
Sterimol/B4: 4.75443	Sterimol/L: 11.2686

Surface and Volume Properties
Accessible surface: 359.118	Positive charged surface: 198.697	Negative charged surface: 160.421	Volume: 162.125
Hydrophobic surface: 196.517	Hydrophilic surface: 162.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.