MMsINC Database Search


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MMsINC code: MMs01021911

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O=C(N)C1CCN(CC1)c1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C17H20N6O/c1-2-23-13-6-4-3-5-12(13)14-16(23)19-17(21-20-14)22-9-7-11(8-10-22)15(18)24/h3-6,11H,2,7-10H2,1H3,(H2,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1658 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -4.48823	SlogP: 1.9675	Reactive groups: 0

Topological Properties
Globularity: 0.0294364	Sterimol/B1: 2.45724	Sterimol/B2: 2.54013	Sterimol/B3: 3.55086
Sterimol/B4: 7.77489	Sterimol/L: 17.6912

Surface and Volume Properties
Accessible surface: 558.319	Positive charged surface: 374.878	Negative charged surface: 178.507	Volume: 306
Hydrophobic surface: 374.349	Hydrophilic surface: 183.97

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.