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MMsINC code: MMs03671385

Type: Neutral
Formula: C₁₃H₁₇N₄O₅+

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/h6,9-11,19H,2-5H2,1H3/p+1/t9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8616 kcal/mol

Physical Properties
Molecular Weight: 309.302 g/mol	logS: -0.92159	SlogP: 0.12028	Reactive groups: 1

Topological Properties
Globularity: 0.0669429	Sterimol/B1: 2.28374	Sterimol/B2: 2.81593	Sterimol/B3: 4.10819
Sterimol/B4: 8.73389	Sterimol/L: 15.8883

Surface and Volume Properties
Accessible surface: 528.2	Positive charged surface: 326.969	Negative charged surface: 201.232	Volume: 267.75
Hydrophobic surface: 263.134	Hydrophilic surface: 265.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.