MMsINC Database Search


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MMsINC code: MMs02259121

Type: Neutral
Formula: C₁₅H₁₉N₅+2

SMILES:

[NH2+]=C(Nc1ccc(cc1)C(=[NH2+])NC)c1ccc(N)cc1

InChI:

InChI=1/C15H17N5/c1-19-14(17)10-4-8-13(9-5-10)20-15(18)11-2-6-12(16)7-3-11/h2-9H,16H2,1H3,(H2,17,19)(H2,18,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4181 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -3.57462	SlogP: -1.3883	Reactive groups: 0

Topological Properties
Globularity: 0.0340179	Sterimol/B1: 3.01129	Sterimol/B2: 3.31512	Sterimol/B3: 3.33067
Sterimol/B4: 4.38532	Sterimol/L: 18.1513

Surface and Volume Properties
Accessible surface: 549.18	Positive charged surface: 404.485	Negative charged surface: 144.695	Volume: 277.5
Hydrophobic surface: 319.81	Hydrophilic surface: 229.37

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

MMs02259122
NCID-ZINC01607305