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CHEMBLOCK-ZINC04776216

 MMsINC code: MMs00578937
Type: Neutral
Formula: C11H12N4O2
SMILES:   O(C(=O)Cc1nc([nH]n1)-c1ccncc1)CC
InChI:   InChI=1/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=35.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.01313  SlogP: 0.97227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452357  Sterimol/B1: 2.73064  Sterimol/B2: 3.82318  Sterimol/B3: 3.83958
  Sterimol/B4: 4.77858  Sterimol/L: 15.8474 
 
 Surface and Volume Properties
  Accessible surface: 471.485  Positive charged surface: 339.9  Negative charged surface: 131.585  Volume: 216.25
  Hydrophobic surface: 326.883  Hydrophilic surface: 144.602
 
 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.