MMsINC Database Search


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MMsINC code: MMs00498310

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C13H12N2O2/c1-7-12(9-6-11(16)15-13(9)17)8-4-2-3-5-10(8)14-7/h2-5,9,14H,6H2,1H3,(H,15,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0309 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.4884	SlogP: 1.60642	Reactive groups: 0

Topological Properties
Globularity: 0.0985319	Sterimol/B1: 2.45223	Sterimol/B2: 3.26403	Sterimol/B3: 4.16283
Sterimol/B4: 5.93089	Sterimol/L: 12.9178

Surface and Volume Properties
Accessible surface: 416.501	Positive charged surface: 220.523	Negative charged surface: 190.98	Volume: 211.75
Hydrophobic surface: 271.599	Hydrophilic surface: 144.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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.