MMsINC Database Search


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MMsINC code: MMs02739345

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

O=C(Nc1ncccc1C)Nc1cc(NC(=O)Nc2ncccc2C)ccc1

InChI:

InChI=1/C20H20N6O2/c1-13-6-4-10-21-17(13)25-19(27)23-15-8-3-9-16(12-15)24-20(28)26-18-14(2)7-5-11-22-18/h3-12H,1-2H3,(H2,21,23,25,27)(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4653 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -3.5464	SlogP: 4.38144	Reactive groups: 0

Topological Properties
Globularity: 0.0244274	Sterimol/B1: 2.53937	Sterimol/B2: 4.44427	Sterimol/B3: 5.58291
Sterimol/B4: 5.88468	Sterimol/L: 20.0515

Surface and Volume Properties
Accessible surface: 667.006	Positive charged surface: 447.537	Negative charged surface: 219.469	Volume: 353.625
Hydrophobic surface: 534.208	Hydrophilic surface: 132.798

Pharmacophoric Properties
Hydrogen bond donors: 4	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.