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NCID-ZINC05086437

 MMsINC code: MMs02439424
Type: Neutral
Formula: C12H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2)C(NO)=N
InChI:   InChI=1/C12H15N5O5/c13-10(16-21)6-2-17(11-5(6)1-14-4-15-11)12-9(20)8(19)7(3-18)22-12/h1-2,4,7-9,12,18-21H,3H2,(H2,13,16)/t7-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -1.52957  SlogP: -1.55753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863745  Sterimol/B1: 3.46306  Sterimol/B2: 3.74636  Sterimol/B3: 4.53221
  Sterimol/B4: 7.74312  Sterimol/L: 12.7825 
 
 Surface and Volume Properties
  Accessible surface: 511.163  Positive charged surface: 366.892  Negative charged surface: 138.357  Volume: 261.375
  Hydrophobic surface: 174.459  Hydrophilic surface: 336.704
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.