MMsINC Database Search


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MMsINC code: MMs00490725

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCN1C(N)=CC(=O)NC1=O

InChI:

InChI=1/C14H17N3O4/c1-20-10-4-3-9(7-11(10)21-2)5-6-17-12(15)8-13(18)16-14(17)19/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7821 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.28331	SlogP: 0.59817	Reactive groups: 0

Topological Properties
Globularity: 0.0249901	Sterimol/B1: 2.45487	Sterimol/B2: 2.66114	Sterimol/B3: 3.07458
Sterimol/B4: 7.34437	Sterimol/L: 16.4577

Surface and Volume Properties
Accessible surface: 522.652	Positive charged surface: 371.957	Negative charged surface: 150.694	Volume: 266.375
Hydrophobic surface: 337.843	Hydrophilic surface: 184.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.