MMsINC Database Search


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MMsINC code: MMs03308910

Type: Neutral
Formula: C₁₃H₁₄N₄O₂+2

SMILES:

O\N=C\c1cc[n+](cc1)C[n+]1ccc(cc1)\C=N\O

InChI:

InChI=1/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.399 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: 0.24966	SlogP: 0.65	Reactive groups: 0

Topological Properties
Globularity: 0.132357	Sterimol/B1: 2.47395	Sterimol/B2: 4.12442	Sterimol/B3: 4.23997
Sterimol/B4: 5.50348	Sterimol/L: 16.3721

Surface and Volume Properties
Accessible surface: 500.167	Positive charged surface: 355.447	Negative charged surface: 144.72	Volume: 247.25
Hydrophobic surface: 250.512	Hydrophilic surface: 249.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.