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PUBCHEM-ZINC06904759

 MMsINC code: MMs03895541
Type: Ionized
Formula: C4H11N4O+
SMILES:   O=C(N)C1NCNC1[NH3+]
InChI:   InChI=1/C4H10N4O/c5-3-2(4(6)9)7-1-8-3/h2-3,7-8H,1,5H2,(H2,6,9)/p+1/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.159 g/mol  logS: 1.19498  SlogP: -3.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173472  Sterimol/B1: 2.19419  Sterimol/B2: 2.78153  Sterimol/B3: 3.12889
  Sterimol/B4: 5.57215  Sterimol/L: 8.65823 
 
 Surface and Volume Properties
  Accessible surface: 301.018  Positive charged surface: 251.896  Negative charged surface: 49.1227  Volume: 121.75
  Hydrophobic surface: 73.3487  Hydrophilic surface: 227.6693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03895540
PUBCHEM-ZINC06904759