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PUBCHEM-ZINC03869199

 MMsINC code: MMs03078320
Type: Neutral
Formula: C9H15N5O6
SMILES:   OC1N(O)C=2NC(=NC(=O)C=2NC1C(O)C(O)CO)N
InChI:   InChI=1/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18)/t2-,3+,5-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=108.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.248 g/mol  logS: 0.4092  SlogP: -4.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190156  Sterimol/B1: 2.21547  Sterimol/B2: 2.91979  Sterimol/B3: 5.08023
  Sterimol/B4: 6.46741  Sterimol/L: 12.4153 
 
 Surface and Volume Properties
  Accessible surface: 452.052  Positive charged surface: 316.881  Negative charged surface: 135.172  Volume: 227.75
  Hydrophobic surface: 90.4924  Hydrophilic surface: 361.5596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.