MMsINC Database Search


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MMsINC code: MMs02828373

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O=C1N(C)C(=O)Nc2[nH]c3c(c12)cccc3

InChI:

InChI=1/C11H9N3O2/c1-14-10(15)8-6-4-2-3-5-7(6)12-9(8)13-11(14)16/h2-5,12H,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5467 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.43307	SlogP: 1.7854	Reactive groups: 0

Topological Properties
Globularity: 0.00756364	Sterimol/B1: 2.09922	Sterimol/B2: 2.51297	Sterimol/B3: 2.88862
Sterimol/B4: 5.22337	Sterimol/L: 12.645

Surface and Volume Properties
Accessible surface: 395.039	Positive charged surface: 232.526	Negative charged surface: 156.426	Volume: 191.25
Hydrophobic surface: 265.852	Hydrophilic surface: 129.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.