MMsINC Database Search


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MMsINC code: MMs02693323

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C1N=C(N=C(c2c1cccc2)C)Nc1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C20H17N5O/c1-11-8-9-17-16(10-11)13(3)22-19(23-17)25-20-21-12(2)14-6-4-5-7-15(14)18(26)24-20/h4-10H,1-3H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3228 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -6.58738	SlogP: 3.67754	Reactive groups: 0

Topological Properties
Globularity: 0.00580495	Sterimol/B1: 2.37693	Sterimol/B2: 2.51213	Sterimol/B3: 3.13797
Sterimol/B4: 7.24175	Sterimol/L: 17.1283

Surface and Volume Properties
Accessible surface: 586.289	Positive charged surface: 354.666	Negative charged surface: 226.313	Volume: 324.875
Hydrophobic surface: 468.24	Hydrophilic surface: 118.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.