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PUBCHEM-ZINC05975096

 MMsINC code: MMs03470767
Type: Neutral
Formula: C6H9N4O3-
SMILES:   OC(C[NH-])Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H9N4O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,7,11H,3-4H2/q-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.163 g/mol  logS: -0.78829  SlogP: -0.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968629  Sterimol/B1: 2.71473  Sterimol/B2: 2.92708  Sterimol/B3: 3.32483
  Sterimol/B4: 5.8823  Sterimol/L: 11.2287 
 
 Surface and Volume Properties
  Accessible surface: 356.702  Positive charged surface: 205.716  Negative charged surface: 150.985  Volume: 156.375
  Hydrophobic surface: 157.597  Hydrophilic surface: 199.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  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


MMs03470768
PUBCHEM-ZINC05975096