MMsINC Database Search


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MMsINC code: MMs03366905

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

Oc1ccc(cc1Nc1ncnc2c1c(ccc2)C(O)=O)C

InChI:

InChI=1/C16H13N3O3/c1-9-5-6-13(20)12(7-9)19-15-14-10(16(21)22)3-2-4-11(14)17-8-18-15/h2-8,20H,1H3,(H,21,22)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8397 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.14737	SlogP: 3.08562	Reactive groups: 0

Topological Properties
Globularity: 0.0390885	Sterimol/B1: 2.68795	Sterimol/B2: 3.17635	Sterimol/B3: 3.49089
Sterimol/B4: 6.66997	Sterimol/L: 14.2248

Surface and Volume Properties
Accessible surface: 492.261	Positive charged surface: 292.512	Negative charged surface: 194.294	Volume: 265.625
Hydrophobic surface: 320.644	Hydrophilic surface: 171.617

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

MMs03366906
PUBCHEM-ZINC05738052