MMsINC Database Search


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

MMsINC code: MMs02434474

Type: Ionized
Formula: C₁₁H₁₈N₅+

SMILES:

[NH2+]=C(NC(NCCCc1ccccc1)=N)N

InChI:

InChI=1/C11H17N5/c12-10(13)16-11(14)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H6,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-94.6946 kcal/mol

Physical Properties
Molecular Weight: 220.3 g/mol	logS: -2.34712	SlogP: -1.19306	Reactive groups: 0

Topological Properties
Globularity: 0.0594704	Sterimol/B1: 2.74741	Sterimol/B2: 3.28756	Sterimol/B3: 3.61503
Sterimol/B4: 4.24742	Sterimol/L: 16.278

Surface and Volume Properties
Accessible surface: 492.271	Positive charged surface: 355.398	Negative charged surface: 136.873	Volume: 231
Hydrophobic surface: 279.758	Hydrophilic surface: 212.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

Parent related molecule:

MMs02434472
NCID-ZINC05053183