MMsINC Database Search


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

MMsINC code: MMs00078945

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NNC(=O)c1cccnc1

InChI:

InChI=1/C14H13N3O3/c1-20-12-6-4-10(5-7-12)13(18)16-17-14(19)11-3-2-8-15-9-11/h2-9H,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)=87.8461 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.37564	SlogP: 1.165	Reactive groups: 0

Topological Properties
Globularity: 0.00233567	Sterimol/B1: 2.37497	Sterimol/B2: 2.37513	Sterimol/B3: 2.58409
Sterimol/B4: 5.72816	Sterimol/L: 18.2518

Surface and Volume Properties
Accessible surface: 504.193	Positive charged surface: 318.929	Negative charged surface: 185.263	Volume: 253.25
Hydrophobic surface: 385.222	Hydrophilic surface: 118.971

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.