MMsINC Database Search


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MMsINC code: MMs01317406

Type: Neutral
Formula: C₂₄H₁₇N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N5O2/c30-23(27-26-22-18-13-7-8-14-20(18)25-24(22)31)19-15-29(17-11-5-2-6-12-17)28-21(19)16-9-3-1-4-10-16/h1-15H,(H,27,30)(H,25,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.292 kcal/mol

Physical Properties
Molecular Weight: 407.433 g/mol	logS: -6.73697	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0127617	Sterimol/B1: 2.42892	Sterimol/B2: 2.70201	Sterimol/B3: 2.81076
Sterimol/B4: 12.5478	Sterimol/L: 16.4693

Surface and Volume Properties
Accessible surface: 677.574	Positive charged surface: 333.832	Negative charged surface: 343.742	Volume: 377.875
Hydrophobic surface: 512.029	Hydrophilic surface: 165.545

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: 1

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Ions/Tautomers related molecules: no related molecules available.