MMsINC Database Search


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MMsINC code: MMs01241655

Type: Neutral
Formula: C₁₃H₁₂N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC(=O)Nc1ncccn1

InChI:

InChI=1/C13H12N4O3/c1-20-10-5-3-9(4-6-10)11(18)16-13(19)17-12-14-7-2-8-15-12/h2-8H,1H3,(H2,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4488 kcal/mol

Physical Properties
Molecular Weight: 272.264 g/mol	logS: -3.13838	SlogP: 1.4471	Reactive groups: 0

Topological Properties
Globularity: 0.00240784	Sterimol/B1: 2.37448	Sterimol/B2: 2.37465	Sterimol/B3: 2.49433
Sterimol/B4: 5.62715	Sterimol/L: 18.1313

Surface and Volume Properties
Accessible surface: 501.923	Positive charged surface: 351.174	Negative charged surface: 150.749	Volume: 248.5
Hydrophobic surface: 362.113	Hydrophilic surface: 139.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.