MMsINC Database Search


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MMsINC code: MMs02234804

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)CCCC

InChI:

InChI=1/C10H19N3O4/c1-2-3-4-7(10(16)17)13-9(15)6-12-8(14)5-11/h7H,2-6,11H2,1H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7354 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -1.1823	SlogP: -1.1791	Reactive groups: 0

Topological Properties
Globularity: 0.0462501	Sterimol/B1: 2.0654	Sterimol/B2: 2.7708	Sterimol/B3: 3.32762
Sterimol/B4: 8.6136	Sterimol/L: 15.6504

Surface and Volume Properties
Accessible surface: 506.305	Positive charged surface: 368.184	Negative charged surface: 138.122	Volume: 234.125
Hydrophobic surface: 238.637	Hydrophilic surface: 267.668

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.