MMsINC Database Search


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MMsINC code: MMs00309884

Type: Neutral
Formula: C₁₁H₁₀N₄O₃

SMILES:

O=C1NC(=NN=C1C)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0762 kcal/mol

Physical Properties
Molecular Weight: 246.226 g/mol	logS: -2.57391	SlogP: 0.6584	Reactive groups: 0

Topological Properties
Globularity: 0.0232633	Sterimol/B1: 2.52588	Sterimol/B2: 2.52727	Sterimol/B3: 3.18509
Sterimol/B4: 5.51586	Sterimol/L: 15.0673

Surface and Volume Properties
Accessible surface: 449.431	Positive charged surface: 257.667	Negative charged surface: 191.764	Volume: 213.625
Hydrophobic surface: 217.201	Hydrophilic surface: 232.23

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00309885
ASINEX-ZINC04137298