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PUBCHEM-ZINC05131674

 MMsINC code: MMs03206548
Type: Neutral
Formula: C7H12N4O5
SMILES:   O=C1N(C2N(CO)C(=O)NC2N1CO)CO
InChI:   InChI=1/C7H12N4O5/c12-1-9-4-5(11(3-14)7(9)16)10(2-13)6(15)8-4/h4-5,12-14H,1-3H2,(H,8,15)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.53622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.196 g/mol  logS: 2.13183  SlogP: -2.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112263  Sterimol/B1: 3.21461  Sterimol/B2: 3.34796  Sterimol/B3: 4.44698
  Sterimol/B4: 5.25913  Sterimol/L: 11.2619 
 
 Surface and Volume Properties
  Accessible surface: 404.488  Positive charged surface: 288.459  Negative charged surface: 116.029  Volume: 189
  Hydrophobic surface: 109.279  Hydrophilic surface: 295.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.