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MMsINC code: MMs03414402

Type: Neutral
Formula: C₁₄H₁₉N₅O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CC(=O)N(CCN(CC)CC)C1=O

InChI:

InChI=1/C14H19N5O5/c1-3-16(4-2)7-8-17-12(20)10-18(14(17)21)15-9-11-5-6-13(24-11)19(22)23/h5-6,9H,3-4,7-8,10H2,1-2H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5537 kcal/mol

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -3.34101	SlogP: 1.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0270161	Sterimol/B1: 2.52414	Sterimol/B2: 4.0092	Sterimol/B3: 4.43322
Sterimol/B4: 5.72908	Sterimol/L: 18.8684

Surface and Volume Properties
Accessible surface: 608.666	Positive charged surface: 358.839	Negative charged surface: 249.827	Volume: 302.375
Hydrophobic surface: 332.545	Hydrophilic surface: 276.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03414403
PUBCHEM-ZINC05847213