MMsINC Database Search


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MMsINC code: MMs01024349

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2ncnc(NCc3ccccc3)c2)cc1

InChI:

InChI=1/C18H18N4O/c1-23-16-9-7-15(8-10-16)22-18-11-17(20-13-21-18)19-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5342 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.14532	SlogP: 4.1073	Reactive groups: 0

Topological Properties
Globularity: 0.0294225	Sterimol/B1: 3.28186	Sterimol/B2: 3.31738	Sterimol/B3: 3.64477
Sterimol/B4: 5.31276	Sterimol/L: 20.71

Surface and Volume Properties
Accessible surface: 586.784	Positive charged surface: 396.742	Negative charged surface: 190.042	Volume: 302.375
Hydrophobic surface: 468.012	Hydrophilic surface: 118.772

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.