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MMsINC code: MMs03782106

Type: Ionized
Formula: C₁₀H₁₆N₃O₅+

SMILES:

O1C(CO)C([NH3+])CC1N1C=C(CO)C(=O)NC1=O

InChI:

InChI=1/C10H15N3O5/c11-6-1-8(18-7(6)4-15)13-2-5(3-14)9(16)12-10(13)17/h2,6-8,14-15H,1,3-4,11H2,(H,12,16,17)/p+1/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.932579 kcal/mol

Physical Properties
Molecular Weight: 258.254 g/mol	logS: 0.04748	SlogP: -2.8678	Reactive groups: 0

Topological Properties
Globularity: 0.131789	Sterimol/B1: 3.4446	Sterimol/B2: 3.45026	Sterimol/B3: 3.68742
Sterimol/B4: 4.2815	Sterimol/L: 12.5402

Surface and Volume Properties
Accessible surface: 448.858	Positive charged surface: 331.528	Negative charged surface: 117.33	Volume: 224.375
Hydrophobic surface: 175.129	Hydrophilic surface: 273.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs03782105
PUBCHEM-ZINC06524032