MMsINC Database Search


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MMsINC code: MMs00977285

Type: Ionized
Formula: C₉H₁₀N₃O₃-

SMILES:

O=C(Nc1cccnc1N)CCC(=O)[O-]

InChI:

InChI=1/C9H11N3O3/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(14)15/h1-2,5H,3-4H2,(H2,10,11)(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9441 kcal/mol

Physical Properties
Molecular Weight: 208.197 g/mol	logS: -0.3811	SlogP: -0.8676	Reactive groups: 0

Topological Properties
Globularity: 0.0125741	Sterimol/B1: 2.37	Sterimol/B2: 2.37313	Sterimol/B3: 2.51398
Sterimol/B4: 5.92666	Sterimol/L: 14.4228

Surface and Volume Properties
Accessible surface: 407.638	Positive charged surface: 254.175	Negative charged surface: 153.464	Volume: 186.75
Hydrophobic surface: 188.99	Hydrophilic surface: 218.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00977284
CHEMDIV-ZINC04992265