MMsINC Database Search


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MMsINC code: MMs01724897

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

o1nc(cc1C)C(=O)NNCc1ccccc1

InChI:

InChI=1/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5779 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.10886	SlogP: 1.68402	Reactive groups: 0

Topological Properties
Globularity: 0.0419485	Sterimol/B1: 3.30643	Sterimol/B2: 3.33423	Sterimol/B3: 3.6345
Sterimol/B4: 3.68257	Sterimol/L: 16.8042

Surface and Volume Properties
Accessible surface: 474.852	Positive charged surface: 263.922	Negative charged surface: 210.93	Volume: 221
Hydrophobic surface: 367.043	Hydrophilic surface: 107.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.