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NCID-ZINC01683947

 MMsINC code: MMs02317471
Type: Neutral
Formula: C11H15N5O2
SMILES:   OC(=O)C(Nc1ncnc2[nH]cnc12)C(CC)C
InChI:   InChI=1/C11H15N5O2/c1-3-6(2)7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-7H,3H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -2.82147  SlogP: 1.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160142  Sterimol/B1: 2.51547  Sterimol/B2: 2.59248  Sterimol/B3: 4.72545
  Sterimol/B4: 6.96894  Sterimol/L: 12.7707 
 
 Surface and Volume Properties
  Accessible surface: 465.489  Positive charged surface: 341.102  Negative charged surface: 124.387  Volume: 229.125
  Hydrophobic surface: 232.688  Hydrophilic surface: 232.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02317472
NCID-ZINC01683947