MMsINC Database Search


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MMsINC code: MMs00009052

Type: Neutral
Formula: C₆H₁₃N₃O₃

SMILES:

OC(=O)C(N)CCCNC(=O)N

InChI:

InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.476 kcal/mol

Physical Properties
Molecular Weight: 175.188 g/mol	logS: 0.19894	SlogP: -1.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0551289	Sterimol/B1: 2.64038	Sterimol/B2: 3.07137	Sterimol/B3: 3.41961
Sterimol/B4: 3.44697	Sterimol/L: 13.2205

Surface and Volume Properties
Accessible surface: 382.913	Positive charged surface: 276.15	Negative charged surface: 106.763	Volume: 162
Hydrophobic surface: 106.829	Hydrophilic surface: 276.084

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.