MMsINC Database Search


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MMsINC code: MMs02467956

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0128 kcal/mol

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

Topological Properties
Globularity: 0.0411028	Sterimol/B1: 2.44734	Sterimol/B2: 3.23098	Sterimol/B3: 3.27968
Sterimol/B4: 6.62603	Sterimol/L: 15.2122

Surface and Volume Properties
Accessible surface: 521.374	Positive charged surface: 388.129	Negative charged surface: 133.246	Volume: 274.625
Hydrophobic surface: 349.478	Hydrophilic surface: 171.896

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.