MMsINC Database Search


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MMsINC code: MMs02648636

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\c1ncc(cc1)C

InChI:

InChI=1/C13H11N3O2/c1-10-5-6-13(14-8-10)15-9-11-3-2-4-12(7-11)16(17)18/h2-9H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9565 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -3.31344	SlogP: 3.04882	Reactive groups: 0

Topological Properties
Globularity: 0.00335498	Sterimol/B1: 2.10296	Sterimol/B2: 2.51205	Sterimol/B3: 3.99339
Sterimol/B4: 4.91473	Sterimol/L: 16.1399

Surface and Volume Properties
Accessible surface: 470.266	Positive charged surface: 254.031	Negative charged surface: 216.235	Volume: 227.75
Hydrophobic surface: 353.305	Hydrophilic surface: 116.961

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.