MMsINC Database Search


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MMsINC code: MMs02380781

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C(=O)C1N=Cc2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H12N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,7,11,15H,6H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7621 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.52062	SlogP: 1.68447	Reactive groups: 0

Topological Properties
Globularity: 0.0223374	Sterimol/B1: 2.86402	Sterimol/B2: 2.93743	Sterimol/B3: 3.44507
Sterimol/B4: 6.11768	Sterimol/L: 14.3159

Surface and Volume Properties
Accessible surface: 444.159	Positive charged surface: 303.04	Negative charged surface: 135.916	Volume: 215.75
Hydrophobic surface: 336.058	Hydrophilic surface: 108.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.