MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01550975

Type: Neutral
Formula: C₉H₁₅N₅+2

SMILES:

[NH2+]=C(Nc1cc(ccc1)C)NC(=[NH2+])N

InChI:

InChI=1/C9H13N5/c1-6-3-2-4-7(5-6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-90.138 kcal/mol

Physical Properties
Molecular Weight: 193.254 g/mol	logS: -2.58937	SlogP: -2.81458	Reactive groups: 0

Topological Properties
Globularity: 0.0732464	Sterimol/B1: 2.26559	Sterimol/B2: 3.28919	Sterimol/B3: 3.86887
Sterimol/B4: 4.8413	Sterimol/L: 12.8619

Surface and Volume Properties
Accessible surface: 424.463	Positive charged surface: 313.095	Negative charged surface: 111.368	Volume: 196.5
Hydrophobic surface: 211.796	Hydrophilic surface: 212.667

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

MMs01550976
ENAMINE-ZINC04674111