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NCID-ZINC01679455

 MMsINC code: MMs02314031
Type: Neutral
Formula: C5H11N3O2
SMILES:   O=C1NCN(CN1)CCO
InChI:   InChI=1/C5H11N3O2/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)

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Potential Energy
Epot(MMFF94)=-45.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: 1.14048  SlogP: -1.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178883  Sterimol/B1: 2.55512  Sterimol/B2: 2.63724  Sterimol/B3: 3.88617
  Sterimol/B4: 4.67048  Sterimol/L: 10.2545 
 
 Surface and Volume Properties
  Accessible surface: 320.624  Positive charged surface: 258.743  Negative charged surface: 61.8813  Volume: 133.375
  Hydrophobic surface: 137.781  Hydrophilic surface: 182.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.