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MMsINC code: MMs02485589

Type: Neutral
Formula: C₁₃H₁₆N₄O₅

SMILES:

O1C(CCC(=O)C=[N+]=[N-])C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C13H16N4O5/c1-7-6-17(13(21)16-12(7)20)11-4-9(19)10(22-11)3-2-8(18)5-15-14/h5-6,9-11,19H,2-4H2,1H3,(H,16,20,21)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9267 kcal/mol

Physical Properties
Molecular Weight: 308.294 g/mol	logS: -1.16451	SlogP: -0.4322	Reactive groups: 0

Topological Properties
Globularity: 0.0767449	Sterimol/B1: 2.11291	Sterimol/B2: 3.19199	Sterimol/B3: 3.84731
Sterimol/B4: 8.18107	Sterimol/L: 16.0645

Surface and Volume Properties
Accessible surface: 534.747	Positive charged surface: 304.948	Negative charged surface: 229.799	Volume: 265.25
Hydrophobic surface: 278.283	Hydrophilic surface: 256.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.