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MMsINC code: MMs01342488

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H14N4O4/c20-16-15(17-21-13-4-2-1-3-12(13)18(25)22-17)14(24)9-23(16)11-7-5-10(6-8-11)19(26)27/h1-8H,9,20H2,(H,26,27)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7089 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -4.69107	SlogP: 1.4178	Reactive groups: 1

Topological Properties
Globularity: 0.0308971	Sterimol/B1: 3.32974	Sterimol/B2: 3.45349	Sterimol/B3: 3.53088
Sterimol/B4: 7.0364	Sterimol/L: 18.1493

Surface and Volume Properties
Accessible surface: 573.691	Positive charged surface: 331.849	Negative charged surface: 241.842	Volume: 315.5
Hydrophobic surface: 323.08	Hydrophilic surface: 250.611

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

MMs01342489
ENAMINE-ZINC03270887