MMsINC Database Search


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MMsINC code: MMs02127700

Type: Neutral
Formula: C₁₀H₁₇N₅+2

SMILES:

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

InChI:

InChI=1/C10H15N5/c1-2-7-3-5-8(6-4-7)14-10(13)15-9(11)12/h3-6H,2H2,1H3,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-89.6122 kcal/mol

Physical Properties
Molecular Weight: 207.281 g/mol	logS: -3.10459	SlogP: -2.56063	Reactive groups: 0

Topological Properties
Globularity: 0.053894	Sterimol/B1: 2.28382	Sterimol/B2: 3.26388	Sterimol/B3: 3.65474
Sterimol/B4: 4.54513	Sterimol/L: 14.6061

Surface and Volume Properties
Accessible surface: 450.163	Positive charged surface: 342.848	Negative charged surface: 107.315	Volume: 215.75
Hydrophobic surface: 211.771	Hydrophilic surface: 238.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02127702
MAYBRIDGE-ZINC00073405