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MMsINC code: MMs01109523

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(NN=C(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13N3O/c1-8(2)14-15-12(16)10-7-13-11-6-4-3-5-9(10)11/h3-7,13H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7174 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.37367	SlogP: 2.2935	Reactive groups: 0

Topological Properties
Globularity: 0.00799916	Sterimol/B1: 2.36849	Sterimol/B2: 2.51104	Sterimol/B3: 3.03099
Sterimol/B4: 5.2584	Sterimol/L: 15.0614

Surface and Volume Properties
Accessible surface: 448.594	Positive charged surface: 249.314	Negative charged surface: 193.661	Volume: 214.875
Hydrophobic surface: 338.005	Hydrophilic surface: 110.589

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.