MMsINC Database Search


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MMsINC code: MMs00600783

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

O(C)c1cc(-n2cc([N+](=O)[O-])nc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2898 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -2.85884	SlogP: 1.7891	Reactive groups: 0

Topological Properties
Globularity: 0.00591003	Sterimol/B1: 2.37391	Sterimol/B2: 2.37521	Sterimol/B3: 3.23866
Sterimol/B4: 5.19119	Sterimol/L: 14.5229

Surface and Volume Properties
Accessible surface: 413.816	Positive charged surface: 216.32	Negative charged surface: 197.496	Volume: 191.625
Hydrophobic surface: 267.884	Hydrophilic surface: 145.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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.