MMsINC Database Search


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MMsINC code: MMs02191032

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

Oc1c2nc(NN)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1418 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.62354	SlogP: 1.226	Reactive groups: 0

Topological Properties
Globularity: 0.00915055	Sterimol/B1: 2.11603	Sterimol/B2: 2.23651	Sterimol/B3: 4.37306
Sterimol/B4: 4.65891	Sterimol/L: 11.5549

Surface and Volume Properties
Accessible surface: 366.097	Positive charged surface: 227.78	Negative charged surface: 132.781	Volume: 164.25
Hydrophobic surface: 200.542	Hydrophilic surface: 165.555

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.