MMsINC Database Search


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MMsINC code: MMs02076390

Type: Ionized
Formula: C₁₄H₁₅N₄O₃-

SMILES:

O=C1NC(=NN=C1C(C)(C)C)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H16N4O3/c1-14(2,3)10-11(19)16-13(18-17-10)15-9-7-5-4-6-8(9)12(20)21/h4-7H,1-3H3,(H,20,21)(H2,15,16,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.463 kcal/mol

Physical Properties
Molecular Weight: 287.299 g/mol	logS: -3.43967	SlogP: 0.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0388191	Sterimol/B1: 2.9886	Sterimol/B2: 3.65126	Sterimol/B3: 3.65141
Sterimol/B4: 6.2912	Sterimol/L: 14.7836

Surface and Volume Properties
Accessible surface: 506.597	Positive charged surface: 284.728	Negative charged surface: 221.869	Volume: 264.25
Hydrophobic surface: 291.358	Hydrophilic surface: 215.239

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:

MMs02076389
IFLAB-ZINC05154643