MMsINC Database Search


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

MMsINC code: MMs02458209

Type: Ionized
Formula: C₁₅H₁₉N₇+2

SMILES:

[NH2+]=C(N)c1ccc(NC(Nc2ccc(cc2)C(=[NH2+])N)=N)cc1

InChI:

InChI=1/C15H17N7/c16-13(17)9-1-5-11(6-2-9)21-15(20)22-12-7-3-10(4-8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H3,20,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4894 kcal/mol

Physical Properties
Molecular Weight: 297.366 g/mol	logS: -4.30979	SlogP: -1.92583	Reactive groups: 0

Topological Properties
Globularity: 0.0201838	Sterimol/B1: 2.76692	Sterimol/B2: 3.00187	Sterimol/B3: 3.25322
Sterimol/B4: 4.16992	Sterimol/L: 19.5875

Surface and Volume Properties
Accessible surface: 571.604	Positive charged surface: 403.161	Negative charged surface: 168.443	Volume: 293.375
Hydrophobic surface: 252.435	Hydrophilic surface: 319.169

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02458207
NCID-ZINC05390186