MMsINC Database Search


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

MMsINC code: MMs00786081

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)Nc1ccncc1

InChI:

InChI=1/C15H11N3O3/c1-18-14(20)11-3-2-9(8-12(11)15(18)21)13(19)17-10-4-6-16-7-5-10/h2-8H,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8813 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -2.64658	SlogP: 1.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0129038	Sterimol/B1: 2.47322	Sterimol/B2: 2.70542	Sterimol/B3: 3.50007
Sterimol/B4: 4.90121	Sterimol/L: 16.4429

Surface and Volume Properties
Accessible surface: 490.249	Positive charged surface: 318.527	Negative charged surface: 171.723	Volume: 251.875
Hydrophobic surface: 349.801	Hydrophilic surface: 140.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.