MMsINC Database Search


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MMsINC code: MMs02110394

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1CC

InChI:

InChI=1/C9H8N2O3/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5565 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -2.99918	SlogP: 2.29837	Reactive groups: 0

Topological Properties
Globularity: 0.0411526	Sterimol/B1: 2.06925	Sterimol/B2: 3.44127	Sterimol/B3: 3.66276
Sterimol/B4: 4.48576	Sterimol/L: 13.3246

Surface and Volume Properties
Accessible surface: 378.93	Positive charged surface: 199.097	Negative charged surface: 179.834	Volume: 168.5
Hydrophobic surface: 230.742	Hydrophilic surface: 148.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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.