MMsINC Database Search


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MMsINC code: MMs00523882

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1n(nc(c1)C)Cc1cc(ccc1)C)c1cccnc1

InChI:

InChI=1/C18H18N4O/c1-13-5-3-6-15(9-13)12-22-17(10-14(2)21-22)20-18(23)16-7-4-8-19-11-16/h3-11H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6627 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.29325	SlogP: 3.46194	Reactive groups: 0

Topological Properties
Globularity: 0.102906	Sterimol/B1: 2.32224	Sterimol/B2: 2.44999	Sterimol/B3: 4.9347
Sterimol/B4: 10.7197	Sterimol/L: 14.663

Surface and Volume Properties
Accessible surface: 565.658	Positive charged surface: 347.35	Negative charged surface: 218.308	Volume: 305
Hydrophobic surface: 496.429	Hydrophilic surface: 69.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.