MMsINC Database Search


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MMsINC code: MMs00003595

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2[nH]c1C

InChI:

InChI=1/C10H8N2O3/c1-6-9(5-13)8-4-7(12(14)15)2-3-10(8)11-6/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4599 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -2.78451	SlogP: 2.19702	Reactive groups: 1

Topological Properties
Globularity: 0.00957539	Sterimol/B1: 2.09942	Sterimol/B2: 2.51207	Sterimol/B3: 4.03728
Sterimol/B4: 4.77705	Sterimol/L: 12.2048

Surface and Volume Properties
Accessible surface: 380.466	Positive charged surface: 177.645	Negative charged surface: 197.006	Volume: 178.25
Hydrophobic surface: 216.319	Hydrophilic surface: 164.147

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.