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PUBCHEM-ZINC05500514

 MMsINC code: MMs03288215
Type: Neutral
Formula: C10H13N3O3
SMILES:   OC(=O)C(NC(=O)C(C)=C)Cc1[nH]cnc1
InChI:   InChI=1/C10H13N3O3/c1-6(2)9(14)13-8(10(15)16)3-7-4-11-5-12-7/h4-5,8H,1,3H2,2H3,(H,11,12)(H,13,14)(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=29.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.85864  SlogP: 0.09767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187936  Sterimol/B1: 2.32441  Sterimol/B2: 4.527  Sterimol/B3: 4.58339
  Sterimol/B4: 6.68145  Sterimol/L: 11.1253 
 
 Surface and Volume Properties
  Accessible surface: 431.78  Positive charged surface: 278.733  Negative charged surface: 153.047  Volume: 208.25
  Hydrophobic surface: 238.705  Hydrophilic surface: 193.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.