MMsINC Database Search


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MMsINC code: MMs00419660

Type: Neutral
Formula: C₁₈H₁₃N₅O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc(ncc1)-n1cnnc1

InChI:

InChI=1/C18H13N5O/c24-18(14-8-9-19-17(10-14)23-11-20-21-12-23)22-16-7-3-5-13-4-1-2-6-15(13)16/h1-12H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1295 kcal/mol

Physical Properties
Molecular Weight: 315.336 g/mol	logS: -4.60224	SlogP: 3.0678	Reactive groups: 0

Topological Properties
Globularity: 0.012408	Sterimol/B1: 2.16797	Sterimol/B2: 3.27015	Sterimol/B3: 3.44826
Sterimol/B4: 6.52577	Sterimol/L: 17.25

Surface and Volume Properties
Accessible surface: 542.321	Positive charged surface: 307.496	Negative charged surface: 224.468	Volume: 293.625
Hydrophobic surface: 441.33	Hydrophilic surface: 100.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.