MMsINC Database Search


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

MMsINC code: MMs00315045

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C14H13N3O2/c15-14(12-7-4-8-16-10-12)17-19-13(18)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4323 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.73156	SlogP: 1.48777	Reactive groups: 0

Topological Properties
Globularity: 0.0453739	Sterimol/B1: 3.06125	Sterimol/B2: 3.61714	Sterimol/B3: 3.61895
Sterimol/B4: 5.22806	Sterimol/L: 16.4857

Surface and Volume Properties
Accessible surface: 504.169	Positive charged surface: 326.407	Negative charged surface: 177.762	Volume: 243.125
Hydrophobic surface: 385.708	Hydrophilic surface: 118.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.