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MMsINC code: MMs02411032

Type: Ionized
Formula: C₁₀H₁₁N₄O₃-

SMILES:

O=C1NC=Nc2n(cnc12)CCCCC(=O)[O-]

InChI:

InChI=1/C10H12N4O3/c15-7(16)3-1-2-4-14-6-13-8-9(14)11-5-12-10(8)17/h5-6H,1-4H2,(H,15,16)(H,11,12,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8982 kcal/mol

Physical Properties
Molecular Weight: 235.223 g/mol	logS: -1.59189	SlogP: -0.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0574181	Sterimol/B1: 2.5563	Sterimol/B2: 2.73609	Sterimol/B3: 3.48322
Sterimol/B4: 6.61328	Sterimol/L: 14.552

Surface and Volume Properties
Accessible surface: 443.823	Positive charged surface: 290.731	Negative charged surface: 153.092	Volume: 207.625
Hydrophobic surface: 204.218	Hydrophilic surface: 239.605

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

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:

MMs02411031
NCID-ZINC04876752