MMsINC Database Search


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MMsINC code: MMs03779829

Type: Neutral
Formula: C₁₃H₁₉N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(CCCO)C1=O

InChI:

InChI=1/C13H19N5O5/c1-8-6-18(13(22)17(12(8)21)3-2-4-19)11-5-9(15-16-14)10(7-20)23-11/h6,9-11,19-20H,2-5,7H2,1H3/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3088 kcal/mol

Physical Properties
Molecular Weight: 325.325 g/mol	logS: -0.55481	SlogP: 0.323	Reactive groups: 1

Topological Properties
Globularity: 0.141894	Sterimol/B1: 2.06141	Sterimol/B2: 4.49334	Sterimol/B3: 5.82831
Sterimol/B4: 7.23849	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 567.331	Positive charged surface: 361.659	Negative charged surface: 205.672	Volume: 286.5
Hydrophobic surface: 308.197	Hydrophilic surface: 259.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.