MMsINC Database Search


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MMsINC code: MMs00563835

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O=C1NC=C(C=C1NC(=O)CCC(O)=O)c1ccncc1

InChI:

InChI=1/C14H13N3O4/c18-12(1-2-13(19)20)17-11-7-10(8-16-14(11)21)9-3-5-15-6-4-9/h3-8H,1-2H2,(H,16,21)(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0093 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -1.20749	SlogP: 0.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0674771	Sterimol/B1: 2.61809	Sterimol/B2: 3.53852	Sterimol/B3: 4.75988
Sterimol/B4: 5.19883	Sterimol/L: 16.764

Surface and Volume Properties
Accessible surface: 517.464	Positive charged surface: 342.682	Negative charged surface: 174.782	Volume: 255.375
Hydrophobic surface: 293.838	Hydrophilic surface: 223.626

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00563836
CHEMBLOCK-ZINC04623557