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NCID-ZINC02035171

 MMsINC code: MMs02378802
Type: Neutral
Formula: C6H11N3O2
SMILES:   O=C1NCCNC1NC(=O)C
InChI:   InChI=1/C6H11N3O2/c1-4(10)9-5-6(11)8-3-2-7-5/h5,7H,2-3H2,1H3,(H,8,11)(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.173 g/mol  logS: 0.26045  SlogP: -1.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084631  Sterimol/B1: 2.66712  Sterimol/B2: 3.38701  Sterimol/B3: 3.52588
  Sterimol/B4: 4.01045  Sterimol/L: 11.2477 
 
 Surface and Volume Properties
  Accessible surface: 344.918  Positive charged surface: 250.89  Negative charged surface: 94.0272  Volume: 145.875
  Hydrophobic surface: 194.091  Hydrophilic surface: 150.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.