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PUBCHEM-ZINC03874432

 MMsINC code: MMs03082356
Type: Neutral
Formula: C9H20N4O2
SMILES:   OC(=O)C(N)CCCN\C(=N/CCC)\N
InChI:   InChI=1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.35445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.285 g/mol  logS: -0.42481  SlogP: -0.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460324  Sterimol/B1: 2.10059  Sterimol/B2: 2.82278  Sterimol/B3: 3.13289
  Sterimol/B4: 6.96449  Sterimol/L: 14.9223 
 
 Surface and Volume Properties
  Accessible surface: 483.24  Positive charged surface: 367.526  Negative charged surface: 115.714  Volume: 220.125
  Hydrophobic surface: 228.898  Hydrophilic surface: 254.342
 
 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.