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NCID-ZINC04353445

 MMsINC code: MMs02383807
Type: Neutral
Formula: C7H7N5O4
SMILES:   O=C1NC(=NC(N\C=C(/[N+](=O)[O-])\C=O)=C1)N
InChI:   InChI=1/C7H7N5O4/c8-7-10-5(1-6(14)11-7)9-2-4(3-13)12(15)16/h1-3H,(H4,8,9,10,11,14)/b4-2-

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Potential Energy
Epot(MMFF94)=-1.24496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.164 g/mol  logS: -1.86689  SlogP: -1.8211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00112888  Sterimol/B1: 2.097  Sterimol/B2: 2.22059  Sterimol/B3: 2.53422
  Sterimol/B4: 5.83851  Sterimol/L: 12.2549 
 
 Surface and Volume Properties
  Accessible surface: 398.768  Positive charged surface: 212.29  Negative charged surface: 186.478  Volume: 174.5
  Hydrophobic surface: 77.424  Hydrophilic surface: 321.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02383808
NCID-ZINC04353445