MMsINC Database Search


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MMsINC code: MMs00362593

Type: Neutral
Formula: C₁₇H₁₇N₇O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)/C(=N/Nc1ncnc(-n2nc(cc2C)C)c1)/C

InChI:

InChI=1/C17H17N7O2/c1-11-8-12(2)23(22-11)17-9-16(18-10-19-17)21-20-13(3)14-4-6-15(7-5-14)24(25)26/h4-10H,1-3H3,(H,18,19,21)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.84 kcal/mol

Physical Properties
Molecular Weight: 351.37 g/mol	logS: -4.40937	SlogP: 3.02344	Reactive groups: 0

Topological Properties
Globularity: 0.00894638	Sterimol/B1: 2.3992	Sterimol/B2: 2.51774	Sterimol/B3: 3.6402
Sterimol/B4: 7.17155	Sterimol/L: 20.1696

Surface and Volume Properties
Accessible surface: 625.668	Positive charged surface: 353.025	Negative charged surface: 272.643	Volume: 324
Hydrophobic surface: 438.525	Hydrophilic surface: 187.143

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.