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NCID-ZINC04353692

 MMsINC code: MMs02383903
Type: Neutral
Formula: C6H9N5O2
SMILES:   O(CC)c1nc(nc(N)c1N=O)N
InChI:   InChI=1/C6H9N5O2/c1-2-13-5-3(11-12)4(7)9-6(8)10-5/h2H2,1H3,(H4,7,8,9,10)

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Potential Energy
Epot(MMFF94)=12.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.171 g/mol  logS: -1.78829  SlogP: 0.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210262  Sterimol/B1: 2.37791  Sterimol/B2: 2.37933  Sterimol/B3: 4.39132
  Sterimol/B4: 5.06597  Sterimol/L: 11.6965 
 
 Surface and Volume Properties
  Accessible surface: 368.347  Positive charged surface: 258.934  Negative charged surface: 109.413  Volume: 158.5
  Hydrophobic surface: 152.337  Hydrophilic surface: 216.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.