MMsINC Database Search


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MMsINC code: MMs03249318

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1c(ccc1C)C(C\C=N\NC(=O)c1cccnc1)C

InChI:

InChI=1/C15H17N3O2/c1-11(14-6-5-12(2)20-14)7-9-17-18-15(19)13-4-3-8-16-10-13/h3-6,8-11H,7H2,1-2H3,(H,18,19)/b17-9+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8371 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.49013	SlogP: 2.89242	Reactive groups: 0

Topological Properties
Globularity: 0.0336857	Sterimol/B1: 2.52917	Sterimol/B2: 3.30122	Sterimol/B3: 4.68895
Sterimol/B4: 5.03819	Sterimol/L: 18.7487

Surface and Volume Properties
Accessible surface: 556.67	Positive charged surface: 357.921	Negative charged surface: 198.748	Volume: 270
Hydrophobic surface: 439.322	Hydrophilic surface: 117.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.