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NCID-ZINC04768935

 MMsINC code: MMs02401656
Type: Ionized
Formula: C11H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(OC)c2nc1
InChI:   InChI=1/C11H13N4O5/c1-19-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-17H,2H2,1H3/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.248 g/mol  logS: -1.3637  SlogP: -1.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813216  Sterimol/B1: 3.20405  Sterimol/B2: 3.46819  Sterimol/B3: 3.48672
  Sterimol/B4: 4.93989  Sterimol/L: 15.0454 
 
 Surface and Volume Properties
  Accessible surface: 475.743  Positive charged surface: 349.741  Negative charged surface: 126.002  Volume: 236.75
  Hydrophobic surface: 267.751  Hydrophilic surface: 207.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02401655
NCID-ZINC04768935