MMsINC Database Search


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MMsINC code: MMs02175945

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O=C(N)c1c[n+]([O-])ccc1C

InChI:

InChI=1/C7H8N2O2/c1-5-2-3-9(11)4-6(5)7(8)10/h2-4H,1H3,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8032 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -1.18607	SlogP: -0.27268	Reactive groups: 0

Topological Properties
Globularity: 0.0236709	Sterimol/B1: 2.09421	Sterimol/B2: 2.10663	Sterimol/B3: 2.50591
Sterimol/B4: 7.24032	Sterimol/L: 9.7811

Surface and Volume Properties
Accessible surface: 317.386	Positive charged surface: 161.487	Negative charged surface: 155.899	Volume: 139.875
Hydrophobic surface: 180.687	Hydrophilic surface: 136.699

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.