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NCID-ZINC04772008

 MMsINC code: MMs02402941
Type: Neutral
Formula: C9H11N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1N=NNC2=O
InChI:   InChI=1/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-7-3(1-10-14)8(18)12-13-11-7/h1,4-6,9,15-17H,2H2,(H,11,12,18)/t4-,5+,6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=106.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.217 g/mol  logS: -0.06661  SlogP: -1.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105379  Sterimol/B1: 2.21555  Sterimol/B2: 2.61521  Sterimol/B3: 4.35653
  Sterimol/B4: 5.52706  Sterimol/L: 12.6907 
 
 Surface and Volume Properties
  Accessible surface: 438.459  Positive charged surface: 278.26  Negative charged surface: 160.199  Volume: 211.125
  Hydrophobic surface: 199.153  Hydrophilic surface: 239.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02402942
NCID-ZINC04772008