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CHEMDIV-ZINC02570747

 MMsINC code: MMs00883280
Type: Neutral
Formula: C15H15N5O4
SMILES:   O=C1NC(=Nc2n(cnc12)COCCOC(=O)c1ccccc1)N
InChI:   InChI=1/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-8-20(12)9-23-6-7-24-14(22)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H3,16,18,19,21)

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Potential Energy
Epot(MMFF94)=43.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.316 g/mol  logS: -3.12528  SlogP: 0.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480442  Sterimol/B1: 2.38753  Sterimol/B2: 2.6167  Sterimol/B3: 4.23015
  Sterimol/B4: 7.22297  Sterimol/L: 18.0672 
 
 Surface and Volume Properties
  Accessible surface: 596.782  Positive charged surface: 391.837  Negative charged surface: 204.945  Volume: 293.625
  Hydrophobic surface: 363.436  Hydrophilic surface: 233.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.