MMsINC Database Search


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

MMsINC code: MMs03203386

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C1NNC(=O)c2c1c1cc(N(C)C)ccc1cc2

InChI:

InChI=1/C14H13N3O2/c1-17(2)9-5-3-8-4-6-10-12(11(8)7-9)14(19)16-15-13(10)18/h3-7H,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6478 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.74319	SlogP: 1.294	Reactive groups: 0

Topological Properties
Globularity: 0.0103675	Sterimol/B1: 2.5119	Sterimol/B2: 2.51292	Sterimol/B3: 4.67105
Sterimol/B4: 4.96645	Sterimol/L: 13.5958

Surface and Volume Properties
Accessible surface: 445.904	Positive charged surface: 300.952	Negative charged surface: 134.332	Volume: 234.875
Hydrophobic surface: 301.568	Hydrophilic surface: 144.336

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