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PUBCHEM-ZINC04085833

 MMsINC code: MMs03089018
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1N(C=NC(N)=C1[N+](=O)[O-])C
InChI:   InChI=1/C5H6N4O3/c1-8-2-7-4(6)3(5(8)10)9(11)12/h2H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.32927  SlogP: -1.1088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183325  Sterimol/B1: 2.37479  Sterimol/B2: 2.37568  Sterimol/B3: 3.88185
  Sterimol/B4: 4.34526  Sterimol/L: 9.8052 
 
 Surface and Volume Properties
  Accessible surface: 313.4  Positive charged surface: 200.212  Negative charged surface: 113.187  Volume: 133.125
  Hydrophobic surface: 94.3337  Hydrophilic surface: 219.0663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.