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NCID-ZINC01717590

 MMsINC code: MMs02342995
Type: Neutral
Formula: C6H12N4O2
SMILES:   O=C1N(C)C(=O)N(C)C(N)C1N
InChI:   InChI=1/C6H12N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h3-4H,7-8H2,1-2H3/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=12.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.188 g/mol  logS: 0.80805  SlogP: -1.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157925  Sterimol/B1: 2.17645  Sterimol/B2: 2.87964  Sterimol/B3: 3.57219
  Sterimol/B4: 5.80433  Sterimol/L: 9.54787 
 
 Surface and Volume Properties
  Accessible surface: 338.707  Positive charged surface: 265.874  Negative charged surface: 72.8335  Volume: 155.5
  Hydrophobic surface: 178.146  Hydrophilic surface: 160.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02342996
NCID-ZINC01717590