MMsINC Database Search


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MMsINC code: MMs02092935

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(NN)c1[nH]c2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C15H13N3O/c16-18-15(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-14/h1-9,17H,16H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4146 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.48613	SlogP: 2.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0872982	Sterimol/B1: 2.27252	Sterimol/B2: 3.34879	Sterimol/B3: 3.37686
Sterimol/B4: 9.09314	Sterimol/L: 12.6007

Surface and Volume Properties
Accessible surface: 474.394	Positive charged surface: 270.504	Negative charged surface: 199.206	Volume: 242.75
Hydrophobic surface: 335.983	Hydrophilic surface: 138.411

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.