MMsINC Database Search


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MMsINC code: MMs01801253

Type: Neutral
Formula: C₂₄H₁₇N₅O

SMILES:

o1cccc1Cn1c2N=Cn3ncnc3-c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N5O/c1-3-8-17(9-4-1)20-21-23(26-16-29-24(21)25-15-27-29)28(14-19-12-7-13-30-19)22(20)18-10-5-2-6-11-18/h1-13,15-16H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.466 kcal/mol

Physical Properties
Molecular Weight: 391.434 g/mol	logS: -8.10929	SlogP: 5.5098	Reactive groups: 0

Topological Properties
Globularity: 0.207922	Sterimol/B1: 2.76535	Sterimol/B2: 3.39828	Sterimol/B3: 4.78677
Sterimol/B4: 9.86578	Sterimol/L: 13.444

Surface and Volume Properties
Accessible surface: 626.601	Positive charged surface: 380.171	Negative charged surface: 246.431	Volume: 372.25
Hydrophobic surface: 506.409	Hydrophilic surface: 120.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.