MMsINC Database Search


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MMsINC code: MMs01021882

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O=C1N(CCC1)CCCNc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C17H20N6O/c1-22-13-7-3-2-6-12(13)15-16(22)19-17(21-20-15)18-9-5-11-23-10-4-8-14(23)24/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6338 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -3.94353	SlogP: 2.3001	Reactive groups: 0

Topological Properties
Globularity: 0.0220618	Sterimol/B1: 1.969	Sterimol/B2: 3.38656	Sterimol/B3: 4.01743
Sterimol/B4: 7.19625	Sterimol/L: 19.7317

Surface and Volume Properties
Accessible surface: 604.381	Positive charged surface: 423.447	Negative charged surface: 175.374	Volume: 314.875
Hydrophobic surface: 475.598	Hydrophilic surface: 128.783

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.