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MMsINC code: MMs01529933

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

OC(=O)c1cc(nc2n(ncc12)Cc1ccncc1)-c1ccccc1

InChI:

InChI=1/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.688 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -4.41487	SlogP: 3.5062	Reactive groups: 0

Topological Properties
Globularity: 0.0828379	Sterimol/B1: 2.74115	Sterimol/B2: 3.63907	Sterimol/B3: 3.7359
Sterimol/B4: 9.48892	Sterimol/L: 14.888

Surface and Volume Properties
Accessible surface: 564.171	Positive charged surface: 352.88	Negative charged surface: 199.669	Volume: 308.25
Hydrophobic surface: 424.461	Hydrophilic surface: 139.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01529934
ENAMINE-ZINC03888894