MMsINC Database Search


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MMsINC code: MMs00863042

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H20N4O/c32-27(29-18-19-8-7-15-28-17-19)22-13-14-23-24(16-22)31-26(21-11-5-2-6-12-21)25(30-23)20-9-3-1-4-10-20/h1-17H,18H2,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.591 kcal/mol

Physical Properties
Molecular Weight: 416.484 g/mol	logS: -6.13033	SlogP: 5.5552	Reactive groups: 0

Topological Properties
Globularity: 0.0219527	Sterimol/B1: 3.05967	Sterimol/B2: 3.31436	Sterimol/B3: 3.88657
Sterimol/B4: 8.76076	Sterimol/L: 20.0344

Surface and Volume Properties
Accessible surface: 701.462	Positive charged surface: 420.705	Negative charged surface: 275.5	Volume: 404.75
Hydrophobic surface: 602.241	Hydrophilic surface: 99.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.