MMsINC Database Search


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MMsINC code: MMs00760037

Type: Neutral
Formula: C₁₃H₁₆N₄O₃

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)NC(=O)N)C

InChI:

InChI=1/C13H16N4O3/c1-6-3-8-9(4-7(6)2)16-12(19)10(15-8)5-11(18)17-13(14)20/h3-4,10,15H,5H2,1-2H3,(H,16,19)(H3,14,17,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4224 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -2.86912	SlogP: 0.62104	Reactive groups: 0

Topological Properties
Globularity: 0.10505	Sterimol/B1: 2.20158	Sterimol/B2: 2.99629	Sterimol/B3: 4.06039
Sterimol/B4: 8.3378	Sterimol/L: 14.2226

Surface and Volume Properties
Accessible surface: 496.673	Positive charged surface: 319.193	Negative charged surface: 177.48	Volume: 249.5
Hydrophobic surface: 256.343	Hydrophilic surface: 240.33

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.