MMsINC Database Search


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

MMsINC code: MMs02333079

Type: Neutral
Formula: C₇H₇N₃O₂

SMILES:

O1NC(=O)NN1c1ccccc1

InChI:

InChI=1/C7H7N3O2/c11-7-8-10(12-9-7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4675 kcal/mol

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -1.53481	SlogP: 0.5674	Reactive groups: 0

Topological Properties
Globularity: 3.43087e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09941	Sterimol/B3: 3.60632
Sterimol/B4: 3.75964	Sterimol/L: 11.6268

Surface and Volume Properties
Accessible surface: 336.849	Positive charged surface: 171.727	Negative charged surface: 165.122	Volume: 144.875
Hydrophobic surface: 213.483	Hydrophilic surface: 123.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.