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MMsINC code: MMs03471388

Type: Ionized
Formula: C₁₀H₁₄N₃O₄-

SMILES:

O=C1N2N(CCCC2C(=O)[O-])C(=O)CCC1N

InChI:

InChI=1/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6693 kcal/mol

Physical Properties
Molecular Weight: 240.239 g/mol	logS: -0.56818	SlogP: -2.408	Reactive groups: 0

Topological Properties
Globularity: 0.321314	Sterimol/B1: 2.91744	Sterimol/B2: 3.901	Sterimol/B3: 3.92826
Sterimol/B4: 6.31143	Sterimol/L: 10.2763

Surface and Volume Properties
Accessible surface: 405.881	Positive charged surface: 256.678	Negative charged surface: 149.203	Volume: 211.25
Hydrophobic surface: 217.642	Hydrophilic surface: 188.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03471387
PUBCHEM-ZINC05975922