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PUBCHEM-ZINC05116986

 MMsINC code: MMs03204619
Type: Neutral
Formula: C10H13N5O5
SMILES:   O=C1NC(=Nc2ncc(nc12)C(O)C(O)C(O)CO)N
InChI:   InChI=1/C10H13N5O5/c11-10-14-8-5(9(20)15-10)13-3(1-12-8)6(18)7(19)4(17)2-16/h1,4,6-7,16-19H,2H2,(H3,11,12,14,15,20)/t4-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: 0.59712  SlogP: -2.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539729  Sterimol/B1: 2.40731  Sterimol/B2: 3.22419  Sterimol/B3: 3.35086
  Sterimol/B4: 6.37152  Sterimol/L: 15.5851 
 
 Surface and Volume Properties
  Accessible surface: 467.872  Positive charged surface: 322.772  Negative charged surface: 145.1  Volume: 227.375
  Hydrophobic surface: 111.498  Hydrophilic surface: 356.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.