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PUBCHEM-ZINC04085835

 MMsINC code: MMs03089020
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1N=C(N)C([N+](=O)[O-])=CN1C
InChI:   InChI=1/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.33408  SlogP: -0.4729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183978  Sterimol/B1: 2.09369  Sterimol/B2: 2.51181  Sterimol/B3: 4.26549
  Sterimol/B4: 4.30318  Sterimol/L: 9.76338 
 
 Surface and Volume Properties
  Accessible surface: 318.769  Positive charged surface: 176.802  Negative charged surface: 141.966  Volume: 131.75
  Hydrophobic surface: 105.739  Hydrophilic surface: 213.03
 
 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.