MMsINC Database Search


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MMsINC code: MMs03308908

Type: Neutral
Formula: C₁₆H₁₈N₆O₂+2

SMILES:

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

InChI:

InChI=1/C16H16N6O2/c17-15(19-23)13-3-9-21(10-4-13)7-1-2-8-22-11-5-14(6-12-22)16(18)20-24/h3-6,9-12H,7-8,17-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.573 kcal/mol

Physical Properties
Molecular Weight: 326.36 g/mol	logS: -1.4651	SlogP: -0.312992	Reactive groups: 0

Topological Properties
Globularity: 0.0372368	Sterimol/B1: 2.43332	Sterimol/B2: 3.20566	Sterimol/B3: 4.20844
Sterimol/B4: 4.83295	Sterimol/L: 20.7833

Surface and Volume Properties
Accessible surface: 614.111	Positive charged surface: 438.72	Negative charged surface: 175.391	Volume: 308.125
Hydrophobic surface: 255.14	Hydrophilic surface: 358.971

Pharmacophoric Properties
Hydrogen bond donors: 4	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.