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ANALYTICONDISCOVERY-ZINC04259542

 MMsINC code: MMs00033959
Type: Neutral
Formula: C10H14N4O3
SMILES:   O1C2C(OCC2O)C(n2nnnc2CC=C)C1
InChI:   InChI=1/C10H14N4O3/c1-2-3-8-11-12-13-14(8)6-4-16-10-7(15)5-17-9(6)10/h2,6-7,9-10,15H,1,3-5H2/t6-,7+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=63.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -0.28642  SlogP: -0.80333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149682  Sterimol/B1: 2.097  Sterimol/B2: 3.16314  Sterimol/B3: 3.79677
  Sterimol/B4: 7.04499  Sterimol/L: 12.2634 
 
 Surface and Volume Properties
  Accessible surface: 429.009  Positive charged surface: 280.989  Negative charged surface: 114.264  Volume: 214.5
  Hydrophobic surface: 274.974  Hydrophilic surface: 154.035
 
 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.