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MMsINC code: MMs03204613

Type: Neutral
Formula: C₈H₁₁N₃O₄

SMILES:

OC(=O)C(N)Cc1n(cnc1)CC(O)=O

InChI:

InChI=1/C8H11N3O4/c9-6(8(14)15)1-5-2-10-4-11(5)3-7(12)13/h2,4,6H,1,3,9H2,(H,12,13)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8694 kcal/mol

Physical Properties
Molecular Weight: 213.193 g/mol	logS: 0.2459	SlogP: -0.81153	Reactive groups: 0

Topological Properties
Globularity: 0.177923	Sterimol/B1: 2.2348	Sterimol/B2: 2.98532	Sterimol/B3: 3.34311
Sterimol/B4: 7.28773	Sterimol/L: 10.7409

Surface and Volume Properties
Accessible surface: 390.239	Positive charged surface: 273.576	Negative charged surface: 116.663	Volume: 184.125
Hydrophobic surface: 148.652	Hydrophilic surface: 241.587

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03204614
PUBCHEM-ZINC05116978