MMsINC Database Search


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MMsINC code: MMs02530969

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(C)c1ccccc1Nc1nc(NCCO)c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O2/c1-23-15-9-5-4-8-14(15)20-17-19-13-7-3-2-6-12(13)16(21-17)18-10-11-22/h2-9,22H,10-11H2,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7031 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.31204	SlogP: 2.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0295609	Sterimol/B1: 2.3072	Sterimol/B2: 2.5725	Sterimol/B3: 3.74152
Sterimol/B4: 9.29659	Sterimol/L: 15.0571

Surface and Volume Properties
Accessible surface: 576.359	Positive charged surface: 408.756	Negative charged surface: 162.038	Volume: 296.375
Hydrophobic surface: 451.776	Hydrophilic surface: 124.583

Pharmacophoric Properties
Hydrogen bond donors: 3	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.