MMsINC Database Search


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MMsINC code: MMs00005244

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(NN)c1ccccc1N

InChI:

InChI=1/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8528 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -1.33781	SlogP: -0.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0048397	Sterimol/B1: 2.14797	Sterimol/B2: 2.16564	Sterimol/B3: 2.53818
Sterimol/B4: 6.02991	Sterimol/L: 10.8738

Surface and Volume Properties
Accessible surface: 333.572	Positive charged surface: 207.682	Negative charged surface: 125.889	Volume: 142.875
Hydrophobic surface: 160.721	Hydrophilic surface: 172.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.