MMsINC Database Search


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MMsINC code: MMs03686682

Type: Neutral
Formula: C₁₇H₁₃N₇O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)/C(=N/NC1=Nn2c(nnc2)-c2c1cccc2)/C

InChI:

InChI=1/C17H13N7O2/c1-11(12-6-8-13(9-7-12)24(25)26)19-20-16-14-4-2-3-5-15(14)17-21-18-10-23(17)22-16/h2-10H,1H3,(H,20,22)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.369 kcal/mol

Physical Properties
Molecular Weight: 347.338 g/mol	logS: -6.16824	SlogP: 2.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0300337	Sterimol/B1: 2.21896	Sterimol/B2: 2.66117	Sterimol/B3: 3.13994
Sterimol/B4: 9.12304	Sterimol/L: 15.4431

Surface and Volume Properties
Accessible surface: 568.26	Positive charged surface: 283.1	Negative charged surface: 285.16	Volume: 307.125
Hydrophobic surface: 398.363	Hydrophilic surface: 169.897

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

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Ions/Tautomers related molecules: no related molecules available.