MMsINC Database Search


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MMsINC code: MMs01024395

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2ncnc(Nc3cc(ccc3)C)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0806 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.6752	SlogP: 4.28082	Reactive groups: 0

Topological Properties
Globularity: 0.0249878	Sterimol/B1: 2.49983	Sterimol/B2: 4.20424	Sterimol/B3: 4.24827
Sterimol/B4: 4.28428	Sterimol/L: 19.4493

Surface and Volume Properties
Accessible surface: 580.743	Positive charged surface: 400.022	Negative charged surface: 180.721	Volume: 305.5
Hydrophobic surface: 480.996	Hydrophilic surface: 99.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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.