MMsINC Database Search


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MMsINC code: MMs02467955

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)N1CCCC1

InChI:

InChI=1/C14H21N3O4/c1-9-7-17(12-6-10(19)11(8-18)21-12)14(20)15-13(9)16-4-2-3-5-16/h7,10-12,18-19H,2-6,8H2,1H3/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1934 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -0.83407	SlogP: 0.2883	Reactive groups: 0

Topological Properties
Globularity: 0.0540434	Sterimol/B1: 2.72468	Sterimol/B2: 3.18737	Sterimol/B3: 3.66357
Sterimol/B4: 6.84481	Sterimol/L: 14.575

Surface and Volume Properties
Accessible surface: 507.618	Positive charged surface: 379.937	Negative charged surface: 127.681	Volume: 272.75
Hydrophobic surface: 338.046	Hydrophilic surface: 169.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.