MMsINC Database Search


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MMsINC code: MMs01802626

Type: Ionized
Formula: C₁₄H₁₃N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C14H14N4O4/c19-12(17-7-3-6-11(17)14(21)22)8-18-13(20)9-4-1-2-5-10(9)15-16-18/h1-2,4-5,11H,3,6-8H2,(H,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7236 kcal/mol

Physical Properties
Molecular Weight: 301.282 g/mol	logS: -2.62997	SlogP: -0.118	Reactive groups: 0

Topological Properties
Globularity: 0.0725398	Sterimol/B1: 2.6034	Sterimol/B2: 3.08882	Sterimol/B3: 4.40331
Sterimol/B4: 5.24017	Sterimol/L: 15.3374

Surface and Volume Properties
Accessible surface: 508.576	Positive charged surface: 268.517	Negative charged surface: 240.059	Volume: 260.375
Hydrophobic surface: 367.656	Hydrophilic surface: 140.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01802625
IBS-ZINC02206452