MMsINC Database Search


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MMsINC code: MMs02226748

Type: Neutral
Formula: C₇H₆N₂O₂

SMILES:

O=C1NC(=O)c2c([nH]cc2)C1

InChI:

InChI=1/C7H6N2O2/c10-6-3-5-4(1-2-8-5)7(11)9-6/h1-2,8H,3H2,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.668 kcal/mol

Physical Properties
Molecular Weight: 150.137 g/mol	logS: -0.69833	SlogP: -0.17283	Reactive groups: 0

Topological Properties
Globularity: 0.0232602	Sterimol/B1: 2.36398	Sterimol/B2: 2.36513	Sterimol/B3: 3.38747
Sterimol/B4: 4.51502	Sterimol/L: 10.1415

Surface and Volume Properties
Accessible surface: 308.021	Positive charged surface: 170.692	Negative charged surface: 137.329	Volume: 129.875
Hydrophobic surface: 117.435	Hydrophilic surface: 190.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.