MMsINC Database Search


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MMsINC code: MMs00707664

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(CCC)c1ccccc1-c1[nH]c2c(n1)N(C)C(=O)NC2=O

InChI:

InChI=1/C15H16N4O3/c1-3-8-22-10-7-5-4-6-9(10)12-16-11-13(17-12)19(2)15(21)18-14(11)20/h4-7H,3,8H2,1-2H3,(H,16,17)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.432 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -4.16533	SlogP: 2.1651	Reactive groups: 0

Topological Properties
Globularity: 0.0165775	Sterimol/B1: 2.37702	Sterimol/B2: 2.38268	Sterimol/B3: 2.55359
Sterimol/B4: 9.70519	Sterimol/L: 13.2502

Surface and Volume Properties
Accessible surface: 522.498	Positive charged surface: 348.829	Negative charged surface: 173.669	Volume: 276.375
Hydrophobic surface: 339.444	Hydrophilic surface: 183.054

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.