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MMsINC code: MMs00327373

Type: Neutral
Formula: C₁₇H₁₆N₆O₃

SMILES:

O=C(N\N=C(/C)\c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C17H16N6O3/c1-11(12-5-7-13(8-6-12)23(25)26)18-21-17(24)15-10-14(19-20-15)16-4-3-9-22(16)2/h3-10H,1-2H3,(H,19,20)(H,21,24)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.946 kcal/mol

Physical Properties
Molecular Weight: 352.354 g/mol	logS: -3.92471	SlogP: 2.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0174598	Sterimol/B1: 2.37398	Sterimol/B2: 2.83004	Sterimol/B3: 2.90029
Sterimol/B4: 9.20678	Sterimol/L: 16.8868

Surface and Volume Properties
Accessible surface: 594.165	Positive charged surface: 297.097	Negative charged surface: 297.068	Volume: 317.375
Hydrophobic surface: 376.626	Hydrophilic surface: 217.539

Pharmacophoric Properties
Hydrogen bond donors: 3	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.