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ACROSORGANICS-ZINC03860908

 MMsINC code: MMs00015630
Type: Neutral
Formula: C7H10N4O2
SMILES:   O=[N+]([O-])c1ccc(nc1)NCCN
InChI:   InChI=1/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=35.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.183 g/mol  logS: -0.71605  SlogP: 0.3604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162029  Sterimol/B1: 2.37411  Sterimol/B2: 2.42176  Sterimol/B3: 2.51019
  Sterimol/B4: 4.64619  Sterimol/L: 13.7201 
 
 Surface and Volume Properties
  Accessible surface: 377.097  Positive charged surface: 239.521  Negative charged surface: 137.576  Volume: 163.875
  Hydrophobic surface: 179.166  Hydrophilic surface: 197.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00015631
ACROSORGANICS-ZINC03860908