MMsINC Database Search


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MMsINC code: MMs02278759

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

[O-][n+]1cc(cc2[n+]([O-])cccc12)C

InChI:

InChI=1/C9H8N2O2/c1-7-5-9-8(11(13)6-7)3-2-4-10(9)12/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3831 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.51113	SlogP: 0.41502	Reactive groups: 0

Topological Properties
Globularity: 0.0126736	Sterimol/B1: 2.10192	Sterimol/B2: 2.51198	Sterimol/B3: 4.19122
Sterimol/B4: 5.37186	Sterimol/L: 10.9953

Surface and Volume Properties
Accessible surface: 349.533	Positive charged surface: 158.069	Negative charged surface: 191.464	Volume: 162
Hydrophobic surface: 276.128	Hydrophilic surface: 73.405

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.