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MMsINC code: MMs01316896

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H14N4O3/c19-16-15(17-20-12-6-1-2-7-13(12)21-17)14(23)9-22(16)11-5-3-4-10(8-11)18(24)25/h1-8H,9,19H2,(H,20,21)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0965 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -4.10958	SlogP: 1.9777	Reactive groups: 1

Topological Properties
Globularity: 0.0471629	Sterimol/B1: 3.6742	Sterimol/B2: 3.74915	Sterimol/B3: 3.7915
Sterimol/B4: 5.49117	Sterimol/L: 17.4685

Surface and Volume Properties
Accessible surface: 561.878	Positive charged surface: 337.587	Negative charged surface: 224.291	Volume: 302.375
Hydrophobic surface: 345.19	Hydrophilic surface: 216.688

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01316897
ENAMINE-ZINC03227205