MMsINC Database Search


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MMsINC code: MMs00427086

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

OC(=O)c1cc(N)c(N2CCN(CC2)C)cc1

InChI:

InChI=1/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13/h2-3,8H,4-7,13H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.534 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.0493	SlogP: 0.7188	Reactive groups: 0

Topological Properties
Globularity: 0.0854903	Sterimol/B1: 3.32287	Sterimol/B2: 3.57642	Sterimol/B3: 3.60695
Sterimol/B4: 5.08232	Sterimol/L: 14.5412

Surface and Volume Properties
Accessible surface: 449.151	Positive charged surface: 351.394	Negative charged surface: 97.7574	Volume: 229.375
Hydrophobic surface: 291.093	Hydrophilic surface: 158.058

Pharmacophoric Properties
Hydrogen bond donors: 3	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.