MMsINC Database Search


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MMsINC code: MMs02515650

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C1N2C(=Nc3c1cccc3)CCC2C(OC)=O

InChI:

InChI=1/C13H12N2O3/c1-18-13(17)10-6-7-11-14-9-5-3-2-4-8(9)12(16)15(10)11/h2-5,10H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4615 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.72616	SlogP: 1.5078	Reactive groups: 0

Topological Properties
Globularity: 0.0410297	Sterimol/B1: 2.41689	Sterimol/B2: 2.55721	Sterimol/B3: 3.52376
Sterimol/B4: 6.65103	Sterimol/L: 14.0978

Surface and Volume Properties
Accessible surface: 448.492	Positive charged surface: 301.345	Negative charged surface: 147.148	Volume: 222.25
Hydrophobic surface: 372.891	Hydrophilic surface: 75.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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.