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NCID-ZINC05103879

 MMsINC code: MMs02440216
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc(C(=O)N)c1N
InChI:   InChI=1/C9H14N4O5/c10-3-4(12-13-5(3)9(11)17)8-7(16)6(15)2(1-14)18-8/h2,6-8,14-16H,1,10H2,(H2,11,17)(H,12,13)/t2-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=76.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.24282  SlogP: -2.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10391  Sterimol/B1: 2.42011  Sterimol/B2: 3.16377  Sterimol/B3: 4.3983
  Sterimol/B4: 4.79171  Sterimol/L: 13.9208 
 
 Surface and Volume Properties
  Accessible surface: 446.162  Positive charged surface: 323.612  Negative charged surface: 122.55  Volume: 212.5
  Hydrophobic surface: 98.7904  Hydrophilic surface: 347.3716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.