MMsINC Database Search


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MMsINC code: MMs00697996

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

OCCCNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C15H17N5O/c1-11-4-2-5-12(8-11)20-15-13(9-19-20)14(17-10-18-15)16-6-3-7-21/h2,4-5,8-10,21H,3,6-7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5068 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.6337	SlogP: 1.91822	Reactive groups: 0

Topological Properties
Globularity: 0.01717	Sterimol/B1: 2.48491	Sterimol/B2: 2.56471	Sterimol/B3: 3.30752
Sterimol/B4: 6.32376	Sterimol/L: 18.7635

Surface and Volume Properties
Accessible surface: 546.867	Positive charged surface: 391.094	Negative charged surface: 150.238	Volume: 274.25
Hydrophobic surface: 410.55	Hydrophilic surface: 136.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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.