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NCID-ZINC01757928

 MMsINC code: MMs02365667
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)NC(=C1)CNCCCC(O)=O
InChI:   InChI=1/C9H13N3O4/c13-7-4-6(11-9(16)12-7)5-10-3-1-2-8(14)15/h4,10H,1-3,5H2,(H,14,15)(H2,11,12,13,16)

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Potential Energy
Epot(MMFF94)=-26.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.55832  SlogP: -0.8359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053247  Sterimol/B1: 2.49086  Sterimol/B2: 2.79093  Sterimol/B3: 3.72114
  Sterimol/B4: 5.41593  Sterimol/L: 15.1288 
 
 Surface and Volume Properties
  Accessible surface: 442.036  Positive charged surface: 288.922  Negative charged surface: 153.114  Volume: 199.5
  Hydrophobic surface: 167.227  Hydrophilic surface: 274.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.