MMsINC Database Search


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MMsINC code: MMs01991441

Type: Ionized
Formula: C₁₀H₈N₃O₄-

SMILES:

O=C1NC(=O)NCC1c1nccc(c1)C(=O)[O-]

InChI:

InChI=1/C10H9N3O4/c14-8-6(4-12-10(17)13-8)7-3-5(9(15)16)1-2-11-7/h1-3,6H,4H2,(H,15,16)(H2,12,13,14,17)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.68428 kcal/mol

Physical Properties
Molecular Weight: 234.191 g/mol	logS: -0.96904	SlogP: -1.6319	Reactive groups: 0

Topological Properties
Globularity: 0.180158	Sterimol/B1: 3.49722	Sterimol/B2: 3.63615	Sterimol/B3: 4.46969
Sterimol/B4: 5.29861	Sterimol/L: 10.8509

Surface and Volume Properties
Accessible surface: 403.856	Positive charged surface: 221.041	Negative charged surface: 182.815	Volume: 194.125
Hydrophobic surface: 158.333	Hydrophilic surface: 245.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01991440
IFLAB-ZINC02458618