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NCID-ZINC04772011

 MMsINC code: MMs02402943
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2[nH]cnc2C(=NC1=O)N
InChI:   InChI=1/C10H13N5O5/c11-7-4-8(13-2-12-4)15(10(19)14-7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13)(H2,11,14,19)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.66566  SlogP: -2.506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093979  Sterimol/B1: 2.53481  Sterimol/B2: 3.13634  Sterimol/B3: 3.72245
  Sterimol/B4: 7.23338  Sterimol/L: 12.7612 
 
 Surface and Volume Properties
  Accessible surface: 448.36  Positive charged surface: 337.593  Negative charged surface: 110.768  Volume: 227
  Hydrophobic surface: 176.153  Hydrophilic surface: 272.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.