MMsINC Database Search


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MMsINC code: MMs00578072

Type: Ionized
Formula: C₁₄H₁₅N₄O₄-

SMILES:

O(CC)c1cc(ccc1OCC=C)-c1nn(nn1)CC(=O)[O-]

InChI:

InChI=1/C14H16N4O4/c1-3-7-22-11-6-5-10(8-12(11)21-4-2)14-15-17-18(16-14)9-13(19)20/h3,5-6,8H,1,4,7,9H2,2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1314 kcal/mol

Physical Properties
Molecular Weight: 303.298 g/mol	logS: -3.09562	SlogP: 0.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0278731	Sterimol/B1: 2.54257	Sterimol/B2: 2.80563	Sterimol/B3: 3.51604
Sterimol/B4: 8.62642	Sterimol/L: 16.7819

Surface and Volume Properties
Accessible surface: 578.766	Positive charged surface: 321.4	Negative charged surface: 257.366	Volume: 279.5
Hydrophobic surface: 333.526	Hydrophilic surface: 245.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00578071
CHEMBLOCK-ZINC04770251