MMsINC Database Search


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MMsINC code: MMs02662591

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C(=O)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C13H12N2O2/c1-9-8-10(2)15-13(14-9)17-12(16)11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0523 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.63032	SlogP: 2.31264	Reactive groups: 0

Topological Properties
Globularity: 0.0080619	Sterimol/B1: 2.08276	Sterimol/B2: 2.51223	Sterimol/B3: 2.51466
Sterimol/B4: 7.24873	Sterimol/L: 14.489

Surface and Volume Properties
Accessible surface: 462.494	Positive charged surface: 278.364	Negative charged surface: 184.13	Volume: 223.75
Hydrophobic surface: 400.415	Hydrophilic surface: 62.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.