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PUBCHEM-ZINC05736012

 MMsINC code: MMs03365904
Type: Neutral
Formula: C5H12N4
SMILES:   N1C(NC(=NC1C)N)C
InChI:   InChI=1/C5H12N4/c1-3-7-4(2)9-5(6)8-3/h3-4,7H,1-2H3,(H3,6,8,9)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=-59.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.179 g/mol  logS: -0.13675  SlogP: -0.8141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208114  Sterimol/B1: 2.27909  Sterimol/B2: 2.31949  Sterimol/B3: 3.63883
  Sterimol/B4: 6.11518  Sterimol/L: 9.00552 
 
 Surface and Volume Properties
  Accessible surface: 312.876  Positive charged surface: 243.783  Negative charged surface: 69.0936  Volume: 131.875
  Hydrophobic surface: 137.5  Hydrophilic surface: 175.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.