MMsINC Database Search


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MMsINC code: MMs02480518

Type: Neutral
Formula: C₁₆H₁₉N₅+2

SMILES:

[NH2+]=C(N)c1cc(N)c(cc1)\C=C/c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C16H17N5/c17-14-9-13(16(20)21)8-7-11(14)4-1-10-2-5-12(6-3-10)15(18)19/h1-9H,17H2,(H3,18,19)(H3,20,21)/p+2/b4-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4583 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.52347	SlogP: -1.632	Reactive groups: 0

Topological Properties
Globularity: 0.204787	Sterimol/B1: 3.5985	Sterimol/B2: 3.84683	Sterimol/B3: 4.373
Sterimol/B4: 7.15777	Sterimol/L: 13.4147

Surface and Volume Properties
Accessible surface: 543.56	Positive charged surface: 413.821	Negative charged surface: 129.739	Volume: 286.625
Hydrophobic surface: 247.4	Hydrophilic surface: 296.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs02480519
NCID-ZINC05614774