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NCID-ZINC04887297

 MMsINC code: MMs02412670
Type: Neutral
Formula: C7H9N5O5
SMILES:   O=C1NC(=O)NC=C1NC(=O)N(N=O)CCO
InChI:   InChI=1/C7H9N5O5/c13-2-1-12(11-17)7(16)9-4-3-8-6(15)10-5(4)14/h3,13H,1-2H2,(H,9,16)(H2,8,10,14,15)

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Potential Energy
Epot(MMFF94)=27.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.179 g/mol  logS: -0.7232  SlogP: -1.6475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901792  Sterimol/B1: 2.46969  Sterimol/B2: 3.24136  Sterimol/B3: 3.90035
  Sterimol/B4: 5.11789  Sterimol/L: 13.1669 
 
 Surface and Volume Properties
  Accessible surface: 415.58  Positive charged surface: 246.713  Negative charged surface: 168.868  Volume: 188.5
  Hydrophobic surface: 182.318  Hydrophilic surface: 233.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.