MMsINC Database Search


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MMsINC code: MMs03222535

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C=C

InChI:

InChI=1/C9H8N2O3/c1-2-9(12)10-7-3-5-8(6-4-7)11(13)14/h2-6H,1H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3471 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -2.87343	SlogP: 1.7193	Reactive groups: 0

Topological Properties
Globularity: 0.0153879	Sterimol/B1: 2.097	Sterimol/B2: 2.85939	Sterimol/B3: 3.10109
Sterimol/B4: 4.5328	Sterimol/L: 13.9103

Surface and Volume Properties
Accessible surface: 378.98	Positive charged surface: 165.742	Negative charged surface: 213.237	Volume: 170.625
Hydrophobic surface: 213.979	Hydrophilic surface: 165.001

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