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NCID-ZINC04430558

 MMsINC code: MMs02388284
Type: Neutral
Formula: C5H3N6O+
SMILES:   O=C1NC=Nc2[nH]c([N+]#N)nc12
InChI:   InChI=1/C5H2N6O/c6-11-5-9-2-3(10-5)7-1-8-4(2)12/h1,6H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.12 g/mol  logS: -1.79849  SlogP: 0.29748  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.10287e-07  Sterimol/B1: 2.09614  Sterimol/B2: 2.09827  Sterimol/B3: 2.42256
  Sterimol/B4: 5.14874  Sterimol/L: 11.0395 
 
 Surface and Volume Properties
  Accessible surface: 309.313  Positive charged surface: 160.602  Negative charged surface: 148.711  Volume: 125.375
  Hydrophobic surface: 49.0827  Hydrophilic surface: 260.2303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.