MMsINC Database Search


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

MMsINC code: MMs01897969

Type: Neutral
Formula: C₁₈H₁₃N₅O₃

SMILES:

O=C(N)\C(=C\c1[nH]c2c(cccc2)c1Nc1ccc([N+](=O)[O-])cc1)\C#N

InChI:

InChI=1/C18H13N5O3/c19-10-11(18(20)24)9-16-17(14-3-1-2-4-15(14)22-16)21-12-5-7-13(8-6-12)23(25)26/h1-9,21-22H,(H2,20,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.936 kcal/mol

Physical Properties
Molecular Weight: 347.334 g/mol	logS: -5.38315	SlogP: 3.21198	Reactive groups: 1

Topological Properties
Globularity: 0.125813	Sterimol/B1: 2.45848	Sterimol/B2: 3.84462	Sterimol/B3: 4.55011
Sterimol/B4: 11.1293	Sterimol/L: 14.9699

Surface and Volume Properties
Accessible surface: 579.322	Positive charged surface: 270.487	Negative charged surface: 305.58	Volume: 306.875
Hydrophobic surface: 313.848	Hydrophilic surface: 265.474

Pharmacophoric Properties
Hydrogen bond donors: 3	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.