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PUBCHEM-ZINC04771769

 MMsINC code: MMs03168568
Type: Neutral
Formula: C9H17N5
SMILES:   n1c(N)c(CCC(C)C)c(nc1N)N
InChI:   InChI=1/C9H17N5/c1-5(2)3-4-6-7(10)13-9(12)14-8(6)11/h5H,3-4H2,1-2H3,(H6,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-22.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.27 g/mol  logS: -2.89599  SlogP: 0.81177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094926  Sterimol/B1: 2.24459  Sterimol/B2: 3.81941  Sterimol/B3: 4.22182
  Sterimol/B4: 5.21424  Sterimol/L: 13.0447 
 
 Surface and Volume Properties
  Accessible surface: 416.03  Positive charged surface: 314.801  Negative charged surface: 101.228  Volume: 198.125
  Hydrophobic surface: 147.773  Hydrophilic surface: 268.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.