MMsINC Database Search


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MMsINC code: MMs00042763

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(NN)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C9H9N3O/c10-12-9(13)7-3-1-2-6-4-5-11-8(6)7/h1-5,11H,10H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5498 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.90683	SlogP: 0.7714	Reactive groups: 0

Topological Properties
Globularity: 0.00347176	Sterimol/B1: 2.11347	Sterimol/B2: 2.17191	Sterimol/B3: 2.56211
Sterimol/B4: 6.57497	Sterimol/L: 11.7829

Surface and Volume Properties
Accessible surface: 359.703	Positive charged surface: 201.39	Negative charged surface: 151.928	Volume: 164.375
Hydrophobic surface: 194.932	Hydrophilic surface: 164.771

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.