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ENAMINE-ZINC03567960

 MMsINC code: MMs01512575
Type: Neutral
Formula: C10H12N4O3
SMILES:   O(C(=O)c1nccnc1N)CC(=O)NCC=C
InChI:   InChI=1/C10H12N4O3/c1-2-3-12-7(15)6-17-10(16)8-9(11)14-5-4-13-8/h2,4-5H,1,3,6H2,(H2,11,14)(H,12,15)

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Potential Energy
Epot(MMFF94)=70.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -0.10419  SlogP: -0.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153229  Sterimol/B1: 2.27566  Sterimol/B2: 3.20516  Sterimol/B3: 4.10216
  Sterimol/B4: 4.4658  Sterimol/L: 16.6788 
 
 Surface and Volume Properties
  Accessible surface: 477.93  Positive charged surface: 338.016  Negative charged surface: 139.914  Volume: 213.875
  Hydrophobic surface: 224.87  Hydrophilic surface: 253.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.