MMsINC Database Search


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MMsINC code: MMs00462277

Type: Neutral
Formula: C₁₅H₂₀N₄O₃

SMILES:

Oc1cc(ccc1)C1N(C)C(=O)NC2N(C)C(=O)NC(C12)C

InChI:

InChI=1/C15H20N4O3/c1-8-11-12(9-5-4-6-10(20)7-9)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13,20H,1-3H3,(H,16,21)(H,17,22)/t8-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4168 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -1.39404	SlogP: 1.1696	Reactive groups: 0

Topological Properties
Globularity: 0.207497	Sterimol/B1: 2.31796	Sterimol/B2: 2.61787	Sterimol/B3: 5.16176
Sterimol/B4: 6.6284	Sterimol/L: 13.2549

Surface and Volume Properties
Accessible surface: 484.387	Positive charged surface: 356.601	Negative charged surface: 127.785	Volume: 274.75
Hydrophobic surface: 301.525	Hydrophilic surface: 182.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.