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MMsINC code: MMs03809065

Type: Neutral
Formula: C₁₈H₁₇N₅O₃

SMILES:

O=C(N1CCN(CC1)c1ncccc1[N+](=O)[O-])c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C18H17N5O3/c24-18(15-12-13-4-1-2-5-14(13)20-15)22-10-8-21(9-11-22)17-16(23(25)26)6-3-7-19-17/h1-7,12,20H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.603 kcal/mol

Physical Properties
Molecular Weight: 351.366 g/mol	logS: -3.58178	SlogP: 2.4335	Reactive groups: 0

Topological Properties
Globularity: 0.0916598	Sterimol/B1: 3.41004	Sterimol/B2: 3.86769	Sterimol/B3: 4.95548
Sterimol/B4: 5.79932	Sterimol/L: 17.1263

Surface and Volume Properties
Accessible surface: 577.871	Positive charged surface: 341.938	Negative charged surface: 230.251	Volume: 313.375
Hydrophobic surface: 449.926	Hydrophilic surface: 127.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.