MMsINC Database Search


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MMsINC code: MMs00670521

Type: Neutral
Formula: C₂₁H₂₀N₆O

SMILES:

O=C(Nc1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1)C

InChI:

InChI=1/C21H20N6O/c1-13-4-9-19(14(2)10-13)27-21-18(11-24-27)20(22-12-23-21)26-17-7-5-16(6-8-17)25-15(3)28/h4-12H,1-3H3,(H,25,28)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.491 kcal/mol

Physical Properties
Molecular Weight: 372.432 g/mol	logS: -5.82825	SlogP: 4.13434	Reactive groups: 0

Topological Properties
Globularity: 0.0225872	Sterimol/B1: 2.83884	Sterimol/B2: 2.92302	Sterimol/B3: 3.70613
Sterimol/B4: 5.88289	Sterimol/L: 21.7707

Surface and Volume Properties
Accessible surface: 660.429	Positive charged surface: 423.555	Negative charged surface: 231.451	Volume: 353.75
Hydrophobic surface: 538.281	Hydrophilic surface: 122.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.