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NCID-ZINC04692135

 MMsINC code: MMs02393754
Type: Neutral
Formula: C16H20N4O4
SMILES:   O1C(CNc2ncccc2)C(O)C(O)C(O)C1Nc1ncccc1
InChI:   InChI=1/C16H20N4O4/c21-13-10(9-19-11-5-1-3-7-17-11)24-16(15(23)14(13)22)20-12-6-2-4-8-18-12/h1-8,10,13-16,21-23H,9H2,(H,17,19)(H,18,20)/t10-,13+,14+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -0.44297  SlogP: -0.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883231  Sterimol/B1: 2.87906  Sterimol/B2: 4.1356  Sterimol/B3: 5.91691
  Sterimol/B4: 6.66006  Sterimol/L: 14.6585 
 
 Surface and Volume Properties
  Accessible surface: 579.128  Positive charged surface: 408.242  Negative charged surface: 170.886  Volume: 303.5
  Hydrophobic surface: 389.841  Hydrophilic surface: 189.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.