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PUBCHEM-ZINC04797476

 MMsINC code: MMs03172870
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(CC)C(=O)N(CC(O)C)C(N)=C1N=O
InChI:   InChI=1/C9H14N4O4/c1-3-12-8(15)6(11-17)7(10)13(9(12)16)4-5(2)14/h5,14H,3-4,10H2,1-2H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=39.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: -1.19204  SlogP: -0.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810047  Sterimol/B1: 2.23829  Sterimol/B2: 2.37506  Sterimol/B3: 3.60302
  Sterimol/B4: 7.0214  Sterimol/L: 11.9577 
 
 Surface and Volume Properties
  Accessible surface: 419.046  Positive charged surface: 263.964  Negative charged surface: 155.081  Volume: 209.5
  Hydrophobic surface: 237.87  Hydrophilic surface: 181.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.