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NCID-ZINC01584157

 MMsINC code: MMs02240864
Type: Neutral
Formula: C7H17N3O2
SMILES:   O(N)CC(N)C(=O)NCCCC
InChI:   InChI=1/C7H17N3O2/c1-2-3-4-10-7(11)6(8)5-12-9/h6H,2-5,8-9H2,1H3,(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=37.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.232 g/mol  logS: -0.72723  SlogP: -0.8797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472606  Sterimol/B1: 2.83586  Sterimol/B2: 3.11909  Sterimol/B3: 3.19821
  Sterimol/B4: 4.86679  Sterimol/L: 14.3135 
 
 Surface and Volume Properties
  Accessible surface: 424.98  Positive charged surface: 325.791  Negative charged surface: 99.1891  Volume: 179.75
  Hydrophobic surface: 227.404  Hydrophilic surface: 197.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.