MMsINC Database Search


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MMsINC code: MMs03895185

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

O(CCCNC(=O)\C=C(\O)/N\N=C\c1ccccc1C(O)=O)C

InChI:

InChI=1/C15H19N3O5/c1-23-8-4-7-16-13(19)9-14(20)18-17-10-11-5-2-3-6-12(11)15(21)22/h2-3,5-6,9-10,18,20H,4,7-8H2,1H3,(H,16,19)(H,21,22)/b14-9+,17-10+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3961 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -1.90529	SlogP: 0.8604	Reactive groups: 0

Topological Properties
Globularity: 0.00907654	Sterimol/B1: 2.43085	Sterimol/B2: 2.77003	Sterimol/B3: 4.33342
Sterimol/B4: 6.81613	Sterimol/L: 20.7717

Surface and Volume Properties
Accessible surface: 611.247	Positive charged surface: 426.882	Negative charged surface: 184.365	Volume: 299.625
Hydrophobic surface: 405.422	Hydrophilic surface: 205.825

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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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