MMsINC Database Search


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MMsINC code: MMs02361972

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NC(=O)NC(N(Cc2ccccc2)C)=C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.79655 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.4336	SlogP: 1.0656	Reactive groups: 0

Topological Properties
Globularity: 0.132984	Sterimol/B1: 2.19386	Sterimol/B2: 3.33173	Sterimol/B3: 3.68999
Sterimol/B4: 7.09203	Sterimol/L: 12.262

Surface and Volume Properties
Accessible surface: 424.821	Positive charged surface: 255.511	Negative charged surface: 169.31	Volume: 217.625
Hydrophobic surface: 272.451	Hydrophilic surface: 152.37

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.