MMsINC Database Search


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MMsINC code: MMs03584411

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O=C(\N=C(/Nc1nc2c(cc(cc2)CC)cn1)\N)c1ccccc1N

InChI:

InChI=1/C18H18N6O/c1-2-11-7-8-15-12(9-11)10-21-18(22-15)24-17(20)23-16(25)13-5-3-4-6-14(13)19/h3-10H,2,19H2,1H3,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3942 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -5.84546	SlogP: 2.34137	Reactive groups: 0

Topological Properties
Globularity: 0.0144683	Sterimol/B1: 2.03937	Sterimol/B2: 3.41705	Sterimol/B3: 4.06692
Sterimol/B4: 7.39098	Sterimol/L: 16.9499

Surface and Volume Properties
Accessible surface: 587.238	Positive charged surface: 395.975	Negative charged surface: 185.298	Volume: 316.625
Hydrophobic surface: 368.395	Hydrophilic surface: 218.843

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.