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NCID-ZINC01555625

 MMsINC code: MMs02219275
Type: Neutral
Formula: C12H15N3O5
SMILES:   O=C1N(CCC1N1C=CC(=O)NC1=O)CCOC(=O)C
InChI:   InChI=1/C12H15N3O5/c1-8(16)20-7-6-14-4-2-9(11(14)18)15-5-3-10(17)13-12(15)19/h3,5,9H,2,4,6-7H2,1H3,(H,13,17,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=16.3824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -1.13978  SlogP: -0.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126798  Sterimol/B1: 2.29286  Sterimol/B2: 3.49067  Sterimol/B3: 3.50468
  Sterimol/B4: 8.41173  Sterimol/L: 12.2999 
 
 Surface and Volume Properties
  Accessible surface: 469.905  Positive charged surface: 307.332  Negative charged surface: 162.573  Volume: 244.875
  Hydrophobic surface: 314.617  Hydrophilic surface: 155.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.