MMsINC Database Search


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MMsINC code: MMs02350030

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(=O)CC1NCc2c1nc1c(c2)cccc1

InChI:

InChI=1/C13H12N2O2/c16-12(17)6-11-13-9(7-14-11)5-8-3-1-2-4-10(8)15-13/h1-5,11,14H,6-7H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4947 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.867	SlogP: 2.2157	Reactive groups: 0

Topological Properties
Globularity: 0.0331663	Sterimol/B1: 2.65367	Sterimol/B2: 3.22013	Sterimol/B3: 3.95601
Sterimol/B4: 4.92441	Sterimol/L: 14.1106

Surface and Volume Properties
Accessible surface: 437.307	Positive charged surface: 269.776	Negative charged surface: 161.996	Volume: 213.625
Hydrophobic surface: 293.907	Hydrophilic surface: 143.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.