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PUBCHEM-ZINC06791603

 MMsINC code: MMs03860164
Type: Neutral
Formula: C8H11N5O
SMILES:   O=C1N2NC(=NC2=NC(C)=C1CC)N
InChI:   InChI=1/C8H11N5O/c1-3-5-4(2)10-8-11-7(9)12-13(8)6(5)14/h3H2,1-2H3,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=24.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -1.93021  SlogP: -0.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497158  Sterimol/B1: 2.21606  Sterimol/B2: 2.6089  Sterimol/B3: 3.53815
  Sterimol/B4: 5.69068  Sterimol/L: 12.1613 
 
 Surface and Volume Properties
  Accessible surface: 381.235  Positive charged surface: 254.107  Negative charged surface: 127.128  Volume: 175.75
  Hydrophobic surface: 159.013  Hydrophilic surface: 222.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.