MMsINC Database Search


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MMsINC code: MMs02659986

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

OC(=O)C1CCCCC1C(=O)NNC(=O)c1ccncc1

InChI:

InChI=1/C14H17N3O4/c18-12(9-5-7-15-8-6-9)16-17-13(19)10-3-1-2-4-11(10)14(20)21/h5-8,10-11H,1-4H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5356 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.64898	SlogP: 0.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0363272	Sterimol/B1: 2.7123	Sterimol/B2: 3.30328	Sterimol/B3: 3.60152
Sterimol/B4: 6.43975	Sterimol/L: 16.0924

Surface and Volume Properties
Accessible surface: 511.954	Positive charged surface: 347.713	Negative charged surface: 164.241	Volume: 266.375
Hydrophobic surface: 337.409	Hydrophilic surface: 174.545

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02659987
PUBCHEM-ZINC00345080