MMsINC Database Search


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MMsINC code: MMs00415393

Type: Neutral
Formula: C₁₆H₁₈N₆O

SMILES:

O1CCCC1CNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C16H18N6O/c1-2-5-12(6-3-1)10-22-16-14(20-21-22)15(18-11-19-16)17-9-13-7-4-8-23-13/h1-3,5-6,11,13H,4,7-10H2,(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2885 kcal/mol

Physical Properties
Molecular Weight: 310.361 g/mol	logS: -3.28867	SlogP: 2.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0713946	Sterimol/B1: 2.71043	Sterimol/B2: 3.04267	Sterimol/B3: 5.6464
Sterimol/B4: 6.24905	Sterimol/L: 17.1056

Surface and Volume Properties
Accessible surface: 575.398	Positive charged surface: 404.062	Negative charged surface: 171.336	Volume: 297.875
Hydrophobic surface: 431.693	Hydrophilic surface: 143.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.