MMsINC Database Search


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

MMsINC code: MMs02318308

Type: Neutral
Formula: C₇H₉N₄O₂+

SMILES:

O=C1NC(=O)Nc2[n+](cn(c12)C)C

InChI:

InChI=1/C7H8N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H,1-2H3,(H-,8,9,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.75969 kcal/mol

Physical Properties
Molecular Weight: 181.175 g/mol	logS: -0.76993	SlogP: -0.1567	Reactive groups: 0

Topological Properties
Globularity: 0.0367679	Sterimol/B1: 2.51287	Sterimol/B2: 2.51704	Sterimol/B3: 2.76909
Sterimol/B4: 6.67134	Sterimol/L: 10.2619

Surface and Volume Properties
Accessible surface: 347.391	Positive charged surface: 279.886	Negative charged surface: 67.5056	Volume: 157.625
Hydrophobic surface: 124.556	Hydrophilic surface: 222.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.