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NCID-ZINC01555630

 MMsINC code: MMs02219278
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)N(C=C1C)CCC(N)C(O)=O
InChI:   InChI=1/C9H13N3O4/c1-5-4-12(9(16)11-7(5)13)3-2-6(10)8(14)15/h4,6H,2-3,10H2,1H3,(H,14,15)(H,11,13,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=5.32722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.21298  SlogP: -0.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105027  Sterimol/B1: 2.31421  Sterimol/B2: 2.73663  Sterimol/B3: 3.80039
  Sterimol/B4: 5.8548  Sterimol/L: 12.4216 
 
 Surface and Volume Properties
  Accessible surface: 423.071  Positive charged surface: 259.56  Negative charged surface: 163.511  Volume: 198.25
  Hydrophobic surface: 165.552  Hydrophilic surface: 257.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.