MMsINC Database Search


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MMsINC code: MMs02795860

Type: Ionized
Formula: C₁₄H₁₄N₃O₃-

SMILES:

O1CCCC1CNc1ncnc2c1c(ccc2)C(=O)[O-]

InChI:

InChI=1/C14H15N3O3/c18-14(19)10-4-1-5-11-12(10)13(17-8-16-11)15-7-9-3-2-6-20-9/h1,4-5,8-9H,2-3,6-7H2,(H,18,19)(H,15,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0387 kcal/mol

Physical Properties
Molecular Weight: 272.284 g/mol	logS: -3.16701	SlogP: 0.5842	Reactive groups: 0

Topological Properties
Globularity: 0.0500613	Sterimol/B1: 3.51867	Sterimol/B2: 3.58143	Sterimol/B3: 4.71931
Sterimol/B4: 5.97345	Sterimol/L: 14.7345

Surface and Volume Properties
Accessible surface: 479.651	Positive charged surface: 320.394	Negative charged surface: 154.081	Volume: 247.875
Hydrophobic surface: 324.633	Hydrophilic surface: 155.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02795859
PUBCHEM-ZINC01292945