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PUBCHEM-ZINC06277173

 MMsINC code: MMs03653997
Type: Ionized
Formula: C7H7N6O2-
SMILES:   O=C([O-])C(n1c2ncnc(N)c2nc1)N
InChI:   InChI=1/C7H8N6O2/c8-4-3-6(11-1-10-4)13(2-12-3)5(9)7(14)15/h1-2,5H,9H2,(H,14,15)(H2,8,10,11)/p-1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.173 g/mol  logS: -1.22647  SlogP: -2.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812961  Sterimol/B1: 2.53154  Sterimol/B2: 3.31192  Sterimol/B3: 4.06448
  Sterimol/B4: 5.76171  Sterimol/L: 11.4644 
 
 Surface and Volume Properties
  Accessible surface: 374.058  Positive charged surface: 238.205  Negative charged surface: 135.852  Volume: 170.125
  Hydrophobic surface: 77.1063  Hydrophilic surface: 296.9517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03653996
PUBCHEM-ZINC06277173