MMsINC Database Search


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MMsINC code: MMs02468737

Type: Neutral
Formula: C₆H₁₃N₃O₄

SMILES:

OC(=O)C(N)CCCCN(O)N=O

InChI:

InChI=1/C6H13N3O4/c7-5(6(10)11)3-1-2-4-9(13)8-12/h5,13H,1-4,7H2,(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2436 kcal/mol

Physical Properties
Molecular Weight: 191.187 g/mol	logS: 0.18885	SlogP: -0.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0712094	Sterimol/B1: 2.67207	Sterimol/B2: 3.28446	Sterimol/B3: 3.34906
Sterimol/B4: 3.89583	Sterimol/L: 13.1345

Surface and Volume Properties
Accessible surface: 400.614	Positive charged surface: 244.043	Negative charged surface: 156.571	Volume: 168.5
Hydrophobic surface: 206.893	Hydrophilic surface: 193.721

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.