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PUBCHEM-ZINC00967255

 MMsINC code: MMs02745993
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1NC(=O)NC(NC)=C1NC=O
InChI:   InChI=1/C6H8N4O3/c1-7-4-3(8-2-11)5(12)10-6(13)9-4/h2H,1H3,(H,8,11)(H3,7,9,10,12,13)

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Potential Energy
Epot(MMFF94)=11.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -0.66915  SlogP: -2.0397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673928  Sterimol/B1: 2.5785  Sterimol/B2: 2.98034  Sterimol/B3: 3.25559
  Sterimol/B4: 6.19093  Sterimol/L: 9.30009 
 
 Surface and Volume Properties
  Accessible surface: 348.013  Positive charged surface: 251.258  Negative charged surface: 96.7558  Volume: 149.875
  Hydrophobic surface: 110.695  Hydrophilic surface: 237.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.