MMsINC Database Search


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MMsINC code: MMs02221283

Type: Neutral
Formula: C₅H₁₃N₃O₂

SMILES:

OC(=O)C(NN)CCCN

InChI:

InChI=1/C5H13N3O2/c6-3-1-2-4(8-7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3176 kcal/mol

Physical Properties
Molecular Weight: 147.178 g/mol	logS: 0.64743	SlogP: -1.3582	Reactive groups: 0

Topological Properties
Globularity: 0.123634	Sterimol/B1: 2.68223	Sterimol/B2: 3.336	Sterimol/B3: 3.96981
Sterimol/B4: 4.16274	Sterimol/L: 10.8403

Surface and Volume Properties
Accessible surface: 344.351	Positive charged surface: 269.595	Negative charged surface: 74.7564	Volume: 142.125
Hydrophobic surface: 113.118	Hydrophilic surface: 231.233

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.