MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02928781

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=C(N)c1nn(cc1NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C13H14N4O2/c1-8-3-5-9(6-4-8)13(19)15-10-7-17(2)16-11(10)12(14)18/h3-7H,1-2H3,(H2,14,18)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.648 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.56388	SlogP: 1.43892	Reactive groups: 0

Topological Properties
Globularity: 0.00643435	Sterimol/B1: 2.51211	Sterimol/B2: 2.515	Sterimol/B3: 4.80132
Sterimol/B4: 5.08302	Sterimol/L: 15.2555

Surface and Volume Properties
Accessible surface: 492.278	Positive charged surface: 318.742	Negative charged surface: 173.537	Volume: 244
Hydrophobic surface: 321.736	Hydrophilic surface: 170.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.