MMsINC Database Search


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MMsINC code: MMs03786006

Type: Neutral
Formula: C₁₆H₁₆N₅O+

SMILES:

O=C(N\N=C\c1n(c2[n+](c1)cccc2)C)c1ccc(N)cc1

InChI:

InChI=1/C16H15N5O/c1-20-14(11-21-9-3-2-4-15(20)21)10-18-19-16(22)12-5-7-13(17)8-6-12/h2-11H,1H3,(H2-,17,19,22)/p+1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.223 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -3.50398	SlogP: 1.4691	Reactive groups: 0

Topological Properties
Globularity: 0.00172475	Sterimol/B1: 1.969	Sterimol/B2: 2.10728	Sterimol/B3: 2.51273
Sterimol/B4: 7.00788	Sterimol/L: 19.1377

Surface and Volume Properties
Accessible surface: 554.953	Positive charged surface: 386.991	Negative charged surface: 167.961	Volume: 282.625
Hydrophobic surface: 348.39	Hydrophilic surface: 206.563

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