MMsINC Database Search


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MMsINC code: MMs02193915

Type: Neutral
Formula: C₂₂H₁₅N₅O₂

SMILES:

O\1c2c(C=C(/C/1=N\NC(=O)c1ccncc1)c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H15N5O2/c28-21(14-9-11-23-12-10-14)26-27-22-16(13-15-5-1-4-8-19(15)29-22)20-24-17-6-2-3-7-18(17)25-20/h1-13H,(H,24,25)(H,26,28)/b27-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.122 kcal/mol

Physical Properties
Molecular Weight: 381.395 g/mol	logS: -5.68903	SlogP: 3.6344	Reactive groups: 0

Topological Properties
Globularity: 0.012927	Sterimol/B1: 2.26303	Sterimol/B2: 2.50984	Sterimol/B3: 2.98799
Sterimol/B4: 11.9128	Sterimol/L: 16.9408

Surface and Volume Properties
Accessible surface: 646.001	Positive charged surface: 375.462	Negative charged surface: 270.539	Volume: 353.375
Hydrophobic surface: 542.124	Hydrophilic surface: 103.877

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.