MMsINC Database Search


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MMsINC code: MMs03754484

Type: Ionized
Formula: C₁₄H₁₆N₇+

SMILES:

[NH2+]=C(N\C(=N/c1ccc(N=Nc2ccccc2)cc1)\N)N

InChI:

InChI=1/C14H15N7/c15-13(16)19-14(17)18-10-6-8-12(9-7-10)21-20-11-4-2-1-3-5-11/h1-9H,(H6,15,16,17,18,19)/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-59.6025 kcal/mol

Physical Properties
Molecular Weight: 282.331 g/mol	logS: -4.03264	SlogP: 0.7116	Reactive groups: 0

Topological Properties
Globularity: 0.090525	Sterimol/B1: 3.56406	Sterimol/B2: 3.57687	Sterimol/B3: 4.32494
Sterimol/B4: 4.37208	Sterimol/L: 16.8789

Surface and Volume Properties
Accessible surface: 544.312	Positive charged surface: 354.778	Negative charged surface: 189.535	Volume: 275
Hydrophobic surface: 341.717	Hydrophilic surface: 202.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03754483
PUBCHEM-ZINC06474535