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ALFAAESAR-ZINC05224965

 MMsINC code: MMs00025388
Type: Neutral
Formula: C8H7N5O6
SMILES:   OC1NC(=O)NC(=O)C1N=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C8H7N5O6/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17/h1,3,14H,(H2,10,11,15,18)(H2,12,13,16,17,19)/t1-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.173 g/mol  logS: -1.18204  SlogP: -3.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125107  Sterimol/B1: 3.56468  Sterimol/B2: 3.91185  Sterimol/B3: 4.22395
  Sterimol/B4: 4.5147  Sterimol/L: 12.6342 
 
 Surface and Volume Properties
  Accessible surface: 415.793  Positive charged surface: 226.365  Negative charged surface: 189.428  Volume: 193.125
  Hydrophobic surface: 16.9846  Hydrophilic surface: 398.8084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.