MMsINC Database Search


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

MMsINC code: MMs02231293

Type: Neutral
Formula: C₇H₁₁N₄+

SMILES:

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

InChI:

InChI=1/C7H10N4/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,8H2,(H4,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.1559 kcal/mol

Physical Properties
Molecular Weight: 151.193 g/mol	logS: -1.43143	SlogP: -1.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0299948	Sterimol/B1: 2.12932	Sterimol/B2: 2.49145	Sterimol/B3: 2.8782
Sterimol/B4: 5.07276	Sterimol/L: 11.8721

Surface and Volume Properties
Accessible surface: 352.787	Positive charged surface: 260.407	Negative charged surface: 92.3803	Volume: 152.125
Hydrophobic surface: 138.437	Hydrophilic surface: 214.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules

MMs02231294
NCID-ZINC01571099