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ANALYTICONDISCOVERY-ZINC04259529

 MMsINC code: MMs00033951
Type: Neutral
Formula: C10H16N4O3
SMILES:   O1C2C(OCC2O)C(n2nnnc2C(C)C)C1
InChI:   InChI=1/C10H16N4O3/c1-5(2)10-11-12-13-14(10)6-3-16-9-7(15)4-17-8(6)9/h5-9,15H,3-4H2,1-2H3/t6-,7+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=60.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.00572  SlogP: -0.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135116  Sterimol/B1: 2.45409  Sterimol/B2: 2.87067  Sterimol/B3: 4.36141
  Sterimol/B4: 5.63599  Sterimol/L: 12.8541 
 
 Surface and Volume Properties
  Accessible surface: 439.732  Positive charged surface: 297.393  Negative charged surface: 109.213  Volume: 219.5
  Hydrophobic surface: 292.555  Hydrophilic surface: 147.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.