MMsINC Database Search


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MMsINC code: MMs00760038

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4437 kcal/mol

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

Topological Properties
Globularity: 0.104548	Sterimol/B1: 2.14948	Sterimol/B2: 3.00463	Sterimol/B3: 4.09517
Sterimol/B4: 8.33936	Sterimol/L: 14.0262

Surface and Volume Properties
Accessible surface: 495.663	Positive charged surface: 318.547	Negative charged surface: 177.116	Volume: 253.5
Hydrophobic surface: 255.353	Hydrophilic surface: 240.31

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.