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PUBCHEM-ZINC01707548

 MMsINC code: MMs02819002
Type: Neutral
Formula: C7H12N4O
SMILES:   O=C(N)c1[nH]c(nc1N)CCC
InChI:   InChI=1/C7H12N4O/c1-2-3-4-10-5(7(9)12)6(8)11-4/h2-3,8H2,1H3,(H2,9,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=-19.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.2 g/mol  logS: -1.13556  SlogP: 0.04327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408839  Sterimol/B1: 2.69645  Sterimol/B2: 3.31548  Sterimol/B3: 3.58306
  Sterimol/B4: 4.77617  Sterimol/L: 12.0432 
 
 Surface and Volume Properties
  Accessible surface: 372.932  Positive charged surface: 277.389  Negative charged surface: 95.543  Volume: 162.375
  Hydrophobic surface: 142.573  Hydrophilic surface: 230.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.