MMsINC Database Search


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MMsINC code: MMs03524164

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(C(O)=O)C

InChI:

InChI=1/C13H13N3O4/c1-8(13(19)20)15-11(17)6-16-7-14-10-5-3-2-4-9(10)12(16)18/h2-5,7-8H,6H2,1H3,(H,15,17)(H,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7241 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.47736	SlogP: 0.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0663719	Sterimol/B1: 2.31767	Sterimol/B2: 2.64034	Sterimol/B3: 4.56735
Sterimol/B4: 5.2945	Sterimol/L: 16.0091

Surface and Volume Properties
Accessible surface: 495.579	Positive charged surface: 304.341	Negative charged surface: 191.238	Volume: 244
Hydrophobic surface: 275.755	Hydrophilic surface: 219.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03524165
PUBCHEM-ZINC06071327