MMsINC Database Search


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

MMsINC code: MMs03901850

Type: Neutral
Formula: C₁₉H₁₅N₅O₄

SMILES:

O(C)c1cc2nc(N=Nc3c4cc([N+](=O)[O-])ccc4[nH]c3O)cc(c2cc1)C

InChI:

InChI=1/C19H15N5O4/c1-10-7-17(20-16-9-12(28-2)4-5-13(10)16)22-23-18-14-8-11(24(26)27)3-6-15(14)21-19(18)25/h3-9,21,25H,1-2H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.784 kcal/mol

Physical Properties
Molecular Weight: 377.36 g/mol	logS: -5.73122	SlogP: 5.06232	Reactive groups: 0

Topological Properties
Globularity: 0.00440902	Sterimol/B1: 2.35416	Sterimol/B2: 2.47351	Sterimol/B3: 2.51457
Sterimol/B4: 9.2984	Sterimol/L: 16.7524

Surface and Volume Properties
Accessible surface: 629.562	Positive charged surface: 343.338	Negative charged surface: 275.047	Volume: 330.625
Hydrophobic surface: 445.221	Hydrophilic surface: 184.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.