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PUBCHEM-ZINC05844913

 MMsINC code: MMs03412999
Type: Neutral
Formula: C10H14N6O2
SMILES:   O(CC)Cn1c2ncnc(N)c2c(C(=O)N)c1N
InChI:   InChI=1/C10H14N6O2/c1-2-18-4-16-8(12)6(9(13)17)5-7(11)14-3-15-10(5)16/h3H,2,4,12H2,1H3,(H2,13,17)(H2,11,14,15)

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Potential Energy
Epot(MMFF94)=28.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -2.20046  SlogP: -0.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987988  Sterimol/B1: 2.1209  Sterimol/B2: 4.41777  Sterimol/B3: 4.47207
  Sterimol/B4: 5.86211  Sterimol/L: 13.2592 
 
 Surface and Volume Properties
  Accessible surface: 467.107  Positive charged surface: 337.179  Negative charged surface: 125.841  Volume: 221.375
  Hydrophobic surface: 172.823  Hydrophilic surface: 294.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.