MMsINC Database Search


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MMsINC code: MMs00402453

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc2ncc(NC(=O)NC(C)c3ccncc3)c(O)c2cc1

InChI:

InChI=1/C18H18N4O3/c1-11(12-5-7-19-8-6-12)21-18(24)22-16-10-20-15-9-13(25-2)3-4-14(15)17(16)23/h3-11H,1-2H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4479 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -2.54213	SlogP: 3.3222	Reactive groups: 0

Topological Properties
Globularity: 0.0315047	Sterimol/B1: 1.969	Sterimol/B2: 3.47998	Sterimol/B3: 4.59378
Sterimol/B4: 5.13851	Sterimol/L: 20.0361

Surface and Volume Properties
Accessible surface: 594.443	Positive charged surface: 429.31	Negative charged surface: 159.726	Volume: 316.25
Hydrophobic surface: 437.687	Hydrophilic surface: 156.756

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.