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PUBCHEM-ZINC03869197

 MMsINC code: MMs03078318
Type: Neutral
Formula: C9H17N5O8
SMILES:   OC1(N(O)C2C(N=C(NC2=O)N)N(O)C1O)C(O)C(O)CO
InChI:   InChI=1/C9H17N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2-5,7,15-17,19-22H,1H2,(H3,10,11,12,18)/t2-,3+,4+,5+,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=124.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.262 g/mol  logS: 1.56454  SlogP: -5.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844531  Sterimol/B1: 2.9149  Sterimol/B2: 3.7874  Sterimol/B3: 4.01217
  Sterimol/B4: 5.65248  Sterimol/L: 14.7158 
 
 Surface and Volume Properties
  Accessible surface: 474.463  Positive charged surface: 333.413  Negative charged surface: 141.05  Volume: 249
  Hydrophobic surface: 85.4272  Hydrophilic surface: 389.0358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.