MMsINC Database Search


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MMsINC code: MMs03541157

Type: Neutral
Formula: C₁₆H₁₈N₄O₂+2

SMILES:

O=C(N)c1cc[n+](cc1)C\C=C\C[n+]1ccccc1\C=N\O

InChI:

InChI=1/C16H16N4O2/c17-16(21)14-6-11-19(12-7-14)8-3-4-10-20-9-2-1-5-15(20)13-18-22/h1-7,9,11-13H,8,10H2,(H-,17,21)/p+2/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.955 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.13437	SlogP: 0.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0893972	Sterimol/B1: 2.45415	Sterimol/B2: 3.64688	Sterimol/B3: 3.77311
Sterimol/B4: 7.65962	Sterimol/L: 16.3556

Surface and Volume Properties
Accessible surface: 569.018	Positive charged surface: 387.38	Negative charged surface: 181.638	Volume: 292.875
Hydrophobic surface: 299.503	Hydrophilic surface: 269.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.