MMsINC Database Search


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MMsINC code: MMs01528438

Type: Neutral
Formula: C₇H₁₀N₄+2

SMILES:

[nH+]1c2n(cc1C[NH3+])C=CC=N2

InChI:

InChI=1/C7H8N4/c8-4-6-5-11-3-1-2-9-7(11)10-6/h1-3,5H,4,8H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3385 kcal/mol

Physical Properties
Molecular Weight: 150.185 g/mol	logS: -0.83216	SlogP: -0.5029	Reactive groups: 0

Topological Properties
Globularity: 0.0466575	Sterimol/B1: 2.60358	Sterimol/B2: 3.07171	Sterimol/B3: 3.43728
Sterimol/B4: 3.86484	Sterimol/L: 11.5496

Surface and Volume Properties
Accessible surface: 347.539	Positive charged surface: 307.848	Negative charged surface: 39.6909	Volume: 148.125
Hydrophobic surface: 144.958	Hydrophilic surface: 202.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01528440
ENAMINE-ZINC03887194