MMsINC Database Search


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MMsINC code: MMs01302568

Type: Neutral
Formula: C₁₇H₁₁N₅O₅

SMILES:

O=C(Nc1cnc(nc1)-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c
1

InChI:

InChI=1/C17H11N5O5/c23-17(12-6-14(21(24)25)8-15(7-12)22(26)27)20-13-9-18-16(19-10-13)11-4-2-1-3-5-11/h1-10H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.292 kcal/mol

Physical Properties
Molecular Weight: 365.305 g/mol	logS: -6.52385	SlogP: 3.2123	Reactive groups: 0

Topological Properties
Globularity: 0.010138	Sterimol/B1: 2.5638	Sterimol/B2: 2.62646	Sterimol/B3: 4.9388
Sterimol/B4: 5.55192	Sterimol/L: 19.2066

Surface and Volume Properties
Accessible surface: 584.452	Positive charged surface: 262.688	Negative charged surface: 316.923	Volume: 305.125
Hydrophobic surface: 360.185	Hydrophilic surface: 224.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.