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NCID-ZINC01700389

 MMsINC code: MMs02330140
Type: Neutral
Formula: C6H12N4O3
SMILES:   O=C(N)CN(CC(=O)N)CC(=O)N
InChI:   InChI=1/C6H12N4O3/c7-4(11)1-10(2-5(8)12)3-6(9)13/h1-3H2,(H2,7,11)(H2,8,12)(H2,9,13)

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Potential Energy
Epot(MMFF94)=78.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.187 g/mol  logS: -0.32411  SlogP: -3.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173439  Sterimol/B1: 2.6795  Sterimol/B2: 4.07574  Sterimol/B3: 4.14574
  Sterimol/B4: 4.292  Sterimol/L: 11.4443 
 
 Surface and Volume Properties
  Accessible surface: 372.167  Positive charged surface: 268.876  Negative charged surface: 103.291  Volume: 161.625
  Hydrophobic surface: 71.1358  Hydrophilic surface: 301.0312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.