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NCID-ZINC04353396

 MMsINC code: MMs02383763
Type: Neutral
Formula: C8H11N5
SMILES:   [nH]1ncc2c1ncnc2NC(C)C
InChI:   InChI=1/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=25.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -2.0971  SlogP: 1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871402  Sterimol/B1: 2.2109  Sterimol/B2: 3.998  Sterimol/B3: 4.28279
  Sterimol/B4: 4.86148  Sterimol/L: 11.6595 
 
 Surface and Volume Properties
  Accessible surface: 374.731  Positive charged surface: 282.351  Negative charged surface: 86.4088  Volume: 169.875
  Hydrophobic surface: 202.206  Hydrophilic surface: 172.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.