MMsINC Database Search


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MMsINC code: MMs03537560

Type: Neutral
Formula: C₁₆H₁₈N₄O₂+2

SMILES:

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

InChI:

InChI=1/C16H16N4O2/c21-17-13-15-3-9-19(10-4-15)7-1-2-8-20-11-5-16(6-12-20)14-18-22/h1-6,9-14H,7-8H2/p+2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.887 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -0.55066	SlogP: 1.667	Reactive groups: 0

Topological Properties
Globularity: 0.059012	Sterimol/B1: 2.94193	Sterimol/B2: 3.84341	Sterimol/B3: 4.10789
Sterimol/B4: 6.65995	Sterimol/L: 16.8291

Surface and Volume Properties
Accessible surface: 578.885	Positive charged surface: 427.675	Negative charged surface: 151.21	Volume: 293.75
Hydrophobic surface: 309.33	Hydrophilic surface: 269.555

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.