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NCID-ZINC05639547

 MMsINC code: MMs02481351
Type: Neutral
Formula: C12H18N3O7P
SMILES:   P1(OC2C(OC(N3C=CC(=NC3=O)N)C2O)CO1)(OCCC)=O
InChI:   InChI=1/C12H18N3O7P/c1-2-5-19-23(18)20-6-7-10(22-23)9(16)11(21-7)15-4-3-8(13)14-12(15)17/h3-4,7,9-11,16H,2,5-6H2,1H3,(H2,13,14,17)/t7-,9-,10+,11+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.264 g/mol  logS: -1.43071  SlogP: -0.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063293  Sterimol/B1: 2.26808  Sterimol/B2: 4.08561  Sterimol/B3: 4.77131
  Sterimol/B4: 4.98906  Sterimol/L: 18.0637 
 
 Surface and Volume Properties
  Accessible surface: 553.131  Positive charged surface: 366.491  Negative charged surface: 186.639  Volume: 280.375
  Hydrophobic surface: 294.349  Hydrophilic surface: 258.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.