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PUBCHEM-ZINC06363629

 MMsINC code: MMs03687815
Type: Neutral
Formula: C7H16N4O
SMILES:   O=C(C(N)CCCN=C(N)N)C
InChI:   InChI=1/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.22551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.232 g/mol  logS: -0.34469  SlogP: -1.0437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892583  Sterimol/B1: 2.45096  Sterimol/B2: 3.07895  Sterimol/B3: 3.21206
  Sterimol/B4: 5.02302  Sterimol/L: 13.4403 
 
 Surface and Volume Properties
  Accessible surface: 408.598  Positive charged surface: 305.327  Negative charged surface: 103.271  Volume: 176.875
  Hydrophobic surface: 175.445  Hydrophilic surface: 233.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03687816
PUBCHEM-ZINC06363629