MMsINC Database Search


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MMsINC code: MMs02120178

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1cc2c(ncnc2Nc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C18H18N4O2/c1-18(2,3)12-4-6-13(7-5-12)21-17-15-10-14(22(23)24)8-9-16(15)19-11-20-17/h4-11H,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.685 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -6.87581	SlogP: 4.5791	Reactive groups: 0

Topological Properties
Globularity: 0.0357971	Sterimol/B1: 2.01093	Sterimol/B2: 4.71341	Sterimol/B3: 5.09806
Sterimol/B4: 5.15506	Sterimol/L: 16.7786

Surface and Volume Properties
Accessible surface: 561.362	Positive charged surface: 311.07	Negative charged surface: 244.584	Volume: 305.625
Hydrophobic surface: 356.078	Hydrophilic surface: 205.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.