MMsINC Database Search


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MMsINC code: MMs03584490

Type: Neutral
Formula: C₂₅H₁₉N₅O₂

SMILES:

Oc1n(c2c(cccc2)c1N=NC(=O)c1cc(nc2c1cccc2)-c1cccnc1)CC

InChI:

InChI=1/C25H19N5O2/c1-2-30-22-12-6-4-10-18(22)23(25(30)32)28-29-24(31)19-14-21(16-8-7-13-26-15-16)27-20-11-5-3-9-17(19)20/h3-15,32H,2H2,1H3/b29-28-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.207 kcal/mol

Physical Properties
Molecular Weight: 421.46 g/mol	logS: -5.79504	SlogP: 6.1675	Reactive groups: 0

Topological Properties
Globularity: 0.129215	Sterimol/B1: 2.24699	Sterimol/B2: 5.57545	Sterimol/B3: 5.75502
Sterimol/B4: 7.86362	Sterimol/L: 17.3401

Surface and Volume Properties
Accessible surface: 671.296	Positive charged surface: 386.061	Negative charged surface: 272.178	Volume: 399
Hydrophobic surface: 565.747	Hydrophilic surface: 105.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.