MMsINC Database Search


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MMsINC code: MMs02257122

Type: Ionized
Formula: C₁₂H₉N₄O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C12H10N4O3/c17-10(18)8-2-4-9(5-3-8)15-12(19)16-11-13-6-1-7-14-11/h1-7H,(H,17,18)(H2,13,14,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.36036 kcal/mol

Physical Properties
Molecular Weight: 257.229 g/mol	logS: -2.9865	SlogP: 0.4841	Reactive groups: 0

Topological Properties
Globularity: 2.97403e-07	Sterimol/B1: 2.09728	Sterimol/B2: 2.10163	Sterimol/B3: 3.46712
Sterimol/B4: 4.40208	Sterimol/L: 16.9515

Surface and Volume Properties
Accessible surface: 473.193	Positive charged surface: 271.946	Negative charged surface: 201.246	Volume: 227.625
Hydrophobic surface: 276.5	Hydrophilic surface: 196.693

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:

MMs02257121
NCID-ZINC01604711