MMsINC Database Search


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MMsINC code: MMs01028253

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(CC)c1ccccc1CNC(=O)C(N1N=Cn2c(ccc2)C1=O)C

InChI:

InChI=1/C18H20N4O3/c1-3-25-16-9-5-4-7-14(16)11-19-17(23)13(2)22-18(24)15-8-6-10-21(15)12-20-22/h4-10,12-13H,3,11H2,1-2H3,(H,19,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2506 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.19956	SlogP: 2.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0573286	Sterimol/B1: 2.35057	Sterimol/B2: 3.0958	Sterimol/B3: 4.40054
Sterimol/B4: 8.56044	Sterimol/L: 17.7183

Surface and Volume Properties
Accessible surface: 620.517	Positive charged surface: 388.835	Negative charged surface: 231.681	Volume: 326.875
Hydrophobic surface: 445.84	Hydrophilic surface: 174.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.