MMsINC Database Search


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MMsINC code: MMs02526013

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O1CCOc2c1cc(Nc1n3c(nc1-c1ccc(O)cc1)C=NC=C3)cc2

InChI:

InChI=1/C20H16N4O3/c25-15-4-1-13(2-5-15)19-20(24-8-7-21-12-18(24)23-19)22-14-3-6-16-17(11-14)27-10-9-26-16/h1-8,11-12,22,25H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.415 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.21838	SlogP: 3.6312	Reactive groups: 0

Topological Properties
Globularity: 0.126165	Sterimol/B1: 2.975	Sterimol/B2: 4.78279	Sterimol/B3: 5.27089
Sterimol/B4: 8.65032	Sterimol/L: 13.5973

Surface and Volume Properties
Accessible surface: 599.926	Positive charged surface: 414.956	Negative charged surface: 184.97	Volume: 328.75
Hydrophobic surface: 459.509	Hydrophilic surface: 140.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.