MMsINC Database Search


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MMsINC code: MMs00266569

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O=C(NCCCn1ccnc1)c1nn2c(N=C(C=C2C)c2ccccc2)c1

InChI:

InChI=1/C20H20N6O/c1-15-12-17(16-6-3-2-4-7-16)23-19-13-18(24-26(15)19)20(27)22-8-5-10-25-11-9-21-14-25/h2-4,6-7,9,11-14H,5,8,10H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7582 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -3.77069	SlogP: 3.1613	Reactive groups: 0

Topological Properties
Globularity: 0.013431	Sterimol/B1: 2.24077	Sterimol/B2: 3.60006	Sterimol/B3: 3.61616
Sterimol/B4: 7.51221	Sterimol/L: 21.9106

Surface and Volume Properties
Accessible surface: 669.926	Positive charged surface: 424.309	Negative charged surface: 245.617	Volume: 351.125
Hydrophobic surface: 550.755	Hydrophilic surface: 119.171

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.