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PUBCHEM-ZINC04877291

 MMsINC code: MMs03180970
Type: Ionized
Formula: C9H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1cnc(C(=O)N)c1N
InChI:   InChI=1/C9H13N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-15H,1,10H2,(H2,11,17)/q-1/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.226 g/mol  logS: 0.0436  SlogP: -2.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453082  Sterimol/B1: 2.76379  Sterimol/B2: 2.92058  Sterimol/B3: 3.07971
  Sterimol/B4: 6.21487  Sterimol/L: 13.771 
 
 Surface and Volume Properties
  Accessible surface: 425.764  Positive charged surface: 292.352  Negative charged surface: 133.413  Volume: 211.375
  Hydrophobic surface: 170.772  Hydrophilic surface: 254.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03180969
PUBCHEM-ZINC04877291