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NCID-ZINC01607199

 MMsINC code: MMs02259031
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1NC(=O)NC(N)=C1CC(O)C
InChI:   InChI=1/C7H11N3O3/c1-3(11)2-4-5(8)9-7(13)10-6(4)12/h3,11H,2H2,1H3,(H4,8,9,10,12,13)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.47535  SlogP: -1.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977377  Sterimol/B1: 2.797  Sterimol/B2: 3.1608  Sterimol/B3: 4.19098
  Sterimol/B4: 4.19432  Sterimol/L: 11.4344 
 
 Surface and Volume Properties
  Accessible surface: 356.253  Positive charged surface: 242.36  Negative charged surface: 113.893  Volume: 160.5
  Hydrophobic surface: 94.7646  Hydrophilic surface: 261.4884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.