MMsINC Database Search


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MMsINC code: MMs01024358

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccc(Nc2ncnc(Nc3ccc(OC)cc3)c2)cc1

InChI:

InChI=1/C18H18N4O2/c1-23-15-7-3-13(4-8-15)21-17-11-18(20-12-19-17)22-14-5-9-16(24-2)10-6-14/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)=88.4255 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.25166	SlogP: 3.981	Reactive groups: 0

Topological Properties
Globularity: 0.0288765	Sterimol/B1: 2.22782	Sterimol/B2: 2.67788	Sterimol/B3: 3.64192
Sterimol/B4: 6.63075	Sterimol/L: 19.3248

Surface and Volume Properties
Accessible surface: 594.236	Positive charged surface: 433.795	Negative charged surface: 160.441	Volume: 311
Hydrophobic surface: 485.698	Hydrophilic surface: 108.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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.