MMsINC Database Search


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MMsINC code: MMs01747511

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)CCC

InChI:

InChI=1/C17H20N4O/c1-3-7-15(22)19-16-13-11-12-8-5-6-9-14(12)18-17(13)21(20-16)10-4-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.034 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.15389	SlogP: 3.9995	Reactive groups: 0

Topological Properties
Globularity: 0.024413	Sterimol/B1: 2.71558	Sterimol/B2: 2.8995	Sterimol/B3: 5.24679
Sterimol/B4: 7.78349	Sterimol/L: 17.0413

Surface and Volume Properties
Accessible surface: 587.794	Positive charged surface: 397.987	Negative charged surface: 179.007	Volume: 297.5
Hydrophobic surface: 466.834	Hydrophilic surface: 120.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.