MMsINC Database Search


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MMsINC code: MMs03649001

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)CC#N

InChI:

InChI=1/C10H9N3O3/c1-7-6-8(13(15)16)2-3-9(7)12-10(14)4-5-11/h2-3,6H,4H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.31 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -2.79696	SlogP: 1.7554	Reactive groups: 0

Topological Properties
Globularity: 0.024267	Sterimol/B1: 1.9971	Sterimol/B2: 2.52361	Sterimol/B3: 2.74283
Sterimol/B4: 6.68121	Sterimol/L: 13.9977

Surface and Volume Properties
Accessible surface: 416.518	Positive charged surface: 205.641	Negative charged surface: 210.877	Volume: 193.25
Hydrophobic surface: 219.033	Hydrophilic surface: 197.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.