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PUBCHEM-ZINC02041734

 MMsINC code: MMs02863244
Type: Neutral
Formula: C10H13N3O3
SMILES:   OC(=O)C(NC(=O)C)CN1C=CC(=N)C=C1
InChI:   InChI=1/C10H13N3O3/c1-7(14)12-9(10(15)16)6-13-4-2-8(11)3-5-13/h2-5,9,11H,6H2,1H3,(H,12,14)(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.89029  SlogP: -0.06153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17821  Sterimol/B1: 2.16335  Sterimol/B2: 3.26053  Sterimol/B3: 3.98761
  Sterimol/B4: 7.33772  Sterimol/L: 11.8178 
 
 Surface and Volume Properties
  Accessible surface: 421.072  Positive charged surface: 248.674  Negative charged surface: 172.398  Volume: 207.625
  Hydrophobic surface: 230.083  Hydrophilic surface: 190.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02863245
PUBCHEM-ZINC02041734