MMsINC Database Search


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MMsINC code: MMs02901672

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=C(NN)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C8H9N3O2/c9-7(12)5-1-3-6(4-2-5)8(13)11-10/h1-4H,10H2,(H2,9,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3331 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -1.86905	SlogP: -0.611	Reactive groups: 0

Topological Properties
Globularity: 0.00266616	Sterimol/B1: 2.11109	Sterimol/B2: 2.13769	Sterimol/B3: 2.5491
Sterimol/B4: 4.86689	Sterimol/L: 12.7152

Surface and Volume Properties
Accessible surface: 357.059	Positive charged surface: 204.338	Negative charged surface: 152.721	Volume: 161
Hydrophobic surface: 129.387	Hydrophilic surface: 227.672

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

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Ions/Tautomers related molecules: no related molecules available.