MMsINC Database Search


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MMsINC code: MMs02700602

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccccc1\C=C\C(=O)Nc1nc2c(cn1)C(=O)CCC2

InChI:

InChI=1/C18H17N3O3/c1-24-16-8-3-2-5-12(16)9-10-17(23)21-18-19-11-13-14(20-18)6-4-7-15(13)22/h2-3,5,8-11H,4,6-7H2,1H3,(H,19,20,21,23)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7484 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.14106	SlogP: 2.65607	Reactive groups: 0

Topological Properties
Globularity: 0.00708031	Sterimol/B1: 2.54851	Sterimol/B2: 2.89578	Sterimol/B3: 2.97055
Sterimol/B4: 7.43843	Sterimol/L: 18.471

Surface and Volume Properties
Accessible surface: 589.169	Positive charged surface: 399.894	Negative charged surface: 189.275	Volume: 304.875
Hydrophobic surface: 466.026	Hydrophilic surface: 123.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.