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PUBCHEM-ZINC05973809

 MMsINC code: MMs03469371
Type: Neutral
Formula: C4H4N5O+
SMILES:   OC(=N)c1cn[nH]c1[N+]#N
InChI:   InChI=1/C4H3N5O/c5-3(10)2-1-7-9-4(2)8-6/h1H,(H2-,5,7,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.61657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.11 g/mol  logS: -0.34296  SlogP: 0.77765  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.81731e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 2.41427
  Sterimol/B4: 6.5267  Sterimol/L: 8.99604 
 
 Surface and Volume Properties
  Accessible surface: 287.919  Positive charged surface: 152.3  Negative charged surface: 135.619  Volume: 111.625
  Hydrophobic surface: 63.8895  Hydrophilic surface: 224.0295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.