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NCID-ZINC01612175

 MMsINC code: MMs02262609
Type: Neutral
Formula: C17H17N5O3
SMILES:   O1C(CCC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1)CO
InChI:   InChI=1/C17H17N5O3/c23-8-12-6-7-13(25-12)22-10-20-14-15(18-9-19-16(14)22)21-17(24)11-4-2-1-3-5-11/h1-5,9-10,12-13,23H,6-8H2,(H,18,19,21,24)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.355 g/mol  logS: -4.02041  SlogP: 1.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226677  Sterimol/B1: 3.1175  Sterimol/B2: 3.17588  Sterimol/B3: 3.50096
  Sterimol/B4: 7.11202  Sterimol/L: 18.4678 
 
 Surface and Volume Properties
  Accessible surface: 594.17  Positive charged surface: 412.312  Negative charged surface: 181.858  Volume: 306.75
  Hydrophobic surface: 408.888  Hydrophilic surface: 185.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.