MMsINC Database Search


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MMsINC code: MMs00845882

Type: Neutral
Formula: C₁₆H₁₈N₆O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C16H18N6O/c1-23-13-5-3-2-4-12(13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.129 kcal/mol

Physical Properties
Molecular Weight: 310.361 g/mol	logS: -3.63158	SlogP: 1.6881	Reactive groups: 0

Topological Properties
Globularity: 0.102368	Sterimol/B1: 2.24733	Sterimol/B2: 2.41549	Sterimol/B3: 5.35932
Sterimol/B4: 6.76072	Sterimol/L: 15.8116

Surface and Volume Properties
Accessible surface: 550.901	Positive charged surface: 455.102	Negative charged surface: 95.7996	Volume: 292.875
Hydrophobic surface: 420.367	Hydrophilic surface: 130.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.