MMsINC Database Search


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MMsINC code: MMs02626371

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C(C)C)c1ccccc1NC(=O)Nc1nc2c(cc1)cncc2

InChI:

InChI=1/C18H18N4O2/c1-12(2)24-16-6-4-3-5-15(16)21-18(23)22-17-8-7-13-11-19-10-9-14(13)20-17/h3-12H,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0757 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.59851	SlogP: 4.061	Reactive groups: 0

Topological Properties
Globularity: 0.0531196	Sterimol/B1: 2.32254	Sterimol/B2: 3.04749	Sterimol/B3: 3.99114
Sterimol/B4: 7.84233	Sterimol/L: 16.684

Surface and Volume Properties
Accessible surface: 589.912	Positive charged surface: 397.707	Negative charged surface: 186.184	Volume: 310.375
Hydrophobic surface: 452.489	Hydrophilic surface: 137.423

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.