MMsINC Database Search


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MMsINC code: MMs00834472

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

o1c(nnc1-c1cc(NC(=O)C)ccc1)-c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H16N4O3/c1-11(23)19-15-7-3-5-13(9-15)17-21-22-18(25-17)14-6-4-8-16(10-14)20-12(2)24/h3-10H,1-2H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9275 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -6.45647	SlogP: 3.3204	Reactive groups: 0

Topological Properties
Globularity: 0.00674471	Sterimol/B1: 2.42216	Sterimol/B2: 2.55514	Sterimol/B3: 2.58551
Sterimol/B4: 8.04049	Sterimol/L: 18.4667

Surface and Volume Properties
Accessible surface: 605.719	Positive charged surface: 344.76	Negative charged surface: 260.959	Volume: 312.5
Hydrophobic surface: 438.348	Hydrophilic surface: 167.371

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.