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PUBCHEM-ZINC00330482

 MMsINC code: MMs02656492
Type: Neutral
Formula: C9H12N4O3
SMILES:   O=C1N(C=NC(NC(=O)C)=C1NC(=O)C)C
InChI:   InChI=1/C9H12N4O3/c1-5(14)11-7-8(12-6(2)15)10-4-13(3)9(7)16/h4H,1-3H3,(H,11,14)(H,12,15)

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Potential Energy
Epot(MMFF94)=48.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -1.23706  SlogP: -1.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488401  Sterimol/B1: 2.01726  Sterimol/B2: 2.62668  Sterimol/B3: 3.00493
  Sterimol/B4: 8.71848  Sterimol/L: 11.7504 
 
 Surface and Volume Properties
  Accessible surface: 431.387  Positive charged surface: 302.293  Negative charged surface: 129.094  Volume: 201.25
  Hydrophobic surface: 269.29  Hydrophilic surface: 162.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.