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MMsINC code: MMs01711061

Type: Ionized
Formula: C₁₁H₉N₃O₅-2

SMILES:

O=C(N\N=C(\CCC(=O)[O-])/C(=O)[O-])c1cccnc1

InChI:

InChI=1/C11H11N3O5/c15-9(16)4-3-8(11(18)19)13-14-10(17)7-2-1-5-12-6-7/h1-2,5-6H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/p-2/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2638 kcal/mol

Physical Properties
Molecular Weight: 263.209 g/mol	logS: -1.08733	SlogP: -2.5526	Reactive groups: 0

Topological Properties
Globularity: 0.0332017	Sterimol/B1: 2.91668	Sterimol/B2: 3.03862	Sterimol/B3: 3.29543
Sterimol/B4: 5.35638	Sterimol/L: 15.3922

Surface and Volume Properties
Accessible surface: 461.985	Positive charged surface: 244.705	Negative charged surface: 217.28	Volume: 221.375
Hydrophobic surface: 216.48	Hydrophilic surface: 245.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs01711060
ENAMINE-ZINC06883709