MMsINC Database Search


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

MMsINC code: MMs02434472

Type: Neutral
Formula: C₁₁H₁₉N₅+2

SMILES:

[NH2+]=C(NCCCc1ccccc1)NC(=[NH2+])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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-98.8531 kcal/mol

Physical Properties
Molecular Weight: 221.308 g/mol	logS: -2.32273	SlogP: -3.01273	Reactive groups: 0

Topological Properties
Globularity: 0.0595968	Sterimol/B1: 2.92406	Sterimol/B2: 3.66234	Sterimol/B3: 3.71572
Sterimol/B4: 4.17459	Sterimol/L: 16.5417

Surface and Volume Properties
Accessible surface: 491.604	Positive charged surface: 369.893	Negative charged surface: 121.712	Volume: 231.875
Hydrophobic surface: 278.353	Hydrophilic surface: 213.251

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

MMs02434473
NCID-ZINC05053183