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PUBCHEM-ZINC05783654

 MMsINC code: MMs03384401
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-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7637 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: 0.0486083  Sterimol/B1: 2.9134  Sterimol/B2: 3.11184  Sterimol/B3: 3.18144
  Sterimol/B4: 4.74259  Sterimol/L: 14.2961 
 
 Surface and Volume Properties
  Accessible surface: 422.101  Positive charged surface: 322.837  Negative charged surface: 99.2635  Volume: 178.375
  Hydrophobic surface: 223.447  Hydrophilic surface: 198.654
 
 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.