MMsINC Database Search


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MMsINC code: MMs01028098

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(CC)c1ccccc1CNC(=O)CN1N=C(n2c(ccc2)C1=O)C

InChI:

InChI=1/C18H20N4O3/c1-3-25-16-9-5-4-7-14(16)11-19-17(23)12-22-18(24)15-8-6-10-21(15)13(2)20-22/h4-10H,3,11-12H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7542 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -2.98343	SlogP: 2.1069	Reactive groups: 0

Topological Properties
Globularity: 0.0305478	Sterimol/B1: 2.30239	Sterimol/B2: 3.07848	Sterimol/B3: 3.4045
Sterimol/B4: 8.70887	Sterimol/L: 17.1941

Surface and Volume Properties
Accessible surface: 626.815	Positive charged surface: 390.175	Negative charged surface: 236.64	Volume: 326.875
Hydrophobic surface: 475.01	Hydrophilic surface: 151.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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.