MMsINC Database Search


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MMsINC code: MMs00872435

Type: Neutral
Formula: C₂₃H₁₅N₅O

SMILES:

O(c1ccc(cc1-n1nc2c(n1)cccc2)C)c1nc2c(cccc2)c(c1)C#N

InChI:

InChI=1/C23H15N5O/c1-15-10-11-22(21(12-15)28-26-19-8-4-5-9-20(19)27-28)29-23-13-16(14-24)17-6-2-3-7-18(17)25-23/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.083 kcal/mol

Physical Properties
Molecular Weight: 377.407 g/mol	logS: -6.38189	SlogP: 4.9411	Reactive groups: 0

Topological Properties
Globularity: 0.220228	Sterimol/B1: 3.04341	Sterimol/B2: 4.12698	Sterimol/B3: 5.00045
Sterimol/B4: 9.59405	Sterimol/L: 14.6475

Surface and Volume Properties
Accessible surface: 630.903	Positive charged surface: 336.456	Negative charged surface: 289.645	Volume: 357
Hydrophobic surface: 520.026	Hydrophilic surface: 110.877

Pharmacophoric Properties
Hydrogen bond donors: 0	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.