MMsINC Database Search


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MMsINC code: MMs01084643

Type: Neutral
Formula: C₁₅H₁₀N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2[nH]c1-c1ccccc1

InChI:

InChI=1/C15H10N2O3/c18-9-13-12-8-11(17(19)20)6-7-14(12)16-15(13)10-4-2-1-3-5-10/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5031 kcal/mol

Physical Properties
Molecular Weight: 266.256 g/mol	logS: -4.8663	SlogP: 3.5556	Reactive groups: 1

Topological Properties
Globularity: 0.0268823	Sterimol/B1: 2.75574	Sterimol/B2: 2.77576	Sterimol/B3: 4.30675
Sterimol/B4: 4.83838	Sterimol/L: 15.5651

Surface and Volume Properties
Accessible surface: 469.671	Positive charged surface: 205.299	Negative charged surface: 258.123	Volume: 239
Hydrophobic surface: 312.715	Hydrophilic surface: 156.956

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.