MMsINC Database Search


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MMsINC code: MMs00003887

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O=[N+]([O-])c1cc2cc([nH]c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4115 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -2.7784	SlogP: 2.38452	Reactive groups: 0

Topological Properties
Globularity: 0.0101935	Sterimol/B1: 2.09918	Sterimol/B2: 2.51212	Sterimol/B3: 3.53179
Sterimol/B4: 4.51703	Sterimol/L: 12.197

Surface and Volume Properties
Accessible surface: 359.427	Positive charged surface: 164.976	Negative charged surface: 188.887	Volume: 161.5
Hydrophobic surface: 249.343	Hydrophilic surface: 110.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.