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NCID-ZINC05941298

 MMsINC code: MMs02512452
Type: Neutral
Formula: C11H16N4O5
SMILES:   O(C)C1=NC=2N=CC(NC=2C(=O)N1C)C(O)C(O)CO
InChI:   InChI=1/C11H16N4O5/c1-15-10(19)7-9(14-11(15)20-2)12-3-5(13-7)8(18)6(17)4-16/h3,5-6,8,13,16-18H,4H2,1-2H3/t5-,6+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=95.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.49322  SlogP: -2.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140738  Sterimol/B1: 2.05777  Sterimol/B2: 3.13536  Sterimol/B3: 4.07018
  Sterimol/B4: 7.57813  Sterimol/L: 13.6204 
 
 Surface and Volume Properties
  Accessible surface: 475.61  Positive charged surface: 389.458  Negative charged surface: 86.1521  Volume: 244.625
  Hydrophobic surface: 281.391  Hydrophilic surface: 194.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.