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MMsINC code: MMs02721137

Type: Neutral
Formula: C₂₅H₁₉N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C25H19N5O/c1-16-21(19-7-3-4-8-22(19)28-16)15-27-30-25(31)20-14-24(17-10-12-26-13-11-17)29-23-9-5-2-6-18(20)23/h2-15,28H,1H3,(H,30,31)/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.6 kcal/mol

Physical Properties
Molecular Weight: 405.461 g/mol	logS: -5.86702	SlogP: 4.85042	Reactive groups: 0

Topological Properties
Globularity: 0.00200589	Sterimol/B1: 2.05655	Sterimol/B2: 2.48919	Sterimol/B3: 3.9075
Sterimol/B4: 9.5869	Sterimol/L: 18.5549

Surface and Volume Properties
Accessible surface: 696.012	Positive charged surface: 412.505	Negative charged surface: 267.123	Volume: 388.25
Hydrophobic surface: 569.65	Hydrophilic surface: 126.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.