MMsINC Database Search


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MMsINC code: MMs02876899

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

O=C1N(NC(=C1)C)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2268 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -2.69607	SlogP: 1.3498	Reactive groups: 0

Topological Properties
Globularity: 0.00621603	Sterimol/B1: 2.37489	Sterimol/B2: 2.37521	Sterimol/B3: 2.94813
Sterimol/B4: 5.19386	Sterimol/L: 13.9656

Surface and Volume Properties
Accessible surface: 405.804	Positive charged surface: 180.175	Negative charged surface: 225.629	Volume: 189.5
Hydrophobic surface: 264.597	Hydrophilic surface: 141.207

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.