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MMsINC code: MMs01559011

Type: Neutral
Formula: C₁₇H₁₁N₅O₄

SMILES:

OC(=O)c1cc(cc(N\N=C(\C#N)/c2[nH]c3c(n2)cccc3)c1)C(O)=O

InChI:

InChI=1/C17H11N5O4/c18-8-14(15-19-12-3-1-2-4-13(12)20-15)22-21-11-6-9(16(23)24)5-10(7-11)17(25)26/h1-7,21H,(H,19,20)(H,23,24)(H,25,26)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7208 kcal/mol

Physical Properties
Molecular Weight: 349.306 g/mol	logS: -3.8734	SlogP: 2.29908	Reactive groups: 0

Topological Properties
Globularity: 1.9151e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10378	Sterimol/B3: 4.39882
Sterimol/B4: 7.69852	Sterimol/L: 18.632

Surface and Volume Properties
Accessible surface: 596.602	Positive charged surface: 305.731	Negative charged surface: 290.871	Volume: 302.125
Hydrophobic surface: 275.496	Hydrophilic surface: 321.106

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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

MMs01559012
ENAMINE-ZINC04864434