MMsINC Database Search


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MMsINC code: MMs03911425

Type: Ionized
Formula: C₁₀H₉N₄O₃-

SMILES:

O=C(NNc1ncccc1C#N)CCC(=O)[O-]

InChI:

InChI=1/C10H10N4O3/c11-6-7-2-1-5-12-10(7)14-13-8(15)3-4-9(16)17/h1-2,5H,3-4H2,(H,12,14)(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6654 kcal/mol

Physical Properties
Molecular Weight: 233.207 g/mol	logS: -0.70844	SlogP: -1.07352	Reactive groups: 0

Topological Properties
Globularity: 0.00944743	Sterimol/B1: 2.37472	Sterimol/B2: 2.38184	Sterimol/B3: 3.23413
Sterimol/B4: 6.59424	Sterimol/L: 15.104

Surface and Volume Properties
Accessible surface: 448.186	Positive charged surface: 249.134	Negative charged surface: 199.052	Volume: 206.125
Hydrophobic surface: 199.262	Hydrophilic surface: 248.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03911424
RSCI-ZINC00151303