MMsINC Database Search


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MMsINC code: MMs00091909

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1nccnc1

InChI:

InChI=1/C13H12N4O2/c1-9(18)16-10-2-4-11(5-3-10)17-13(19)12-8-14-6-7-15-12/h2-8H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3574 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.20096	SlogP: 1.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0152603	Sterimol/B1: 2.59971	Sterimol/B2: 2.81718	Sterimol/B3: 3.30879
Sterimol/B4: 4.59048	Sterimol/L: 17.2102

Surface and Volume Properties
Accessible surface: 481.81	Positive charged surface: 334.122	Negative charged surface: 147.688	Volume: 235.375
Hydrophobic surface: 357.124	Hydrophilic surface: 124.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.