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PUBCHEM-ZINC05115980

 MMsINC code: MMs03203778
Type: Neutral
Formula: C8H13N5O
SMILES:   O=C1N=C(NC=2NCC(N(C1=2)C)C)N
InChI:   InChI=1/C8H13N5O/c1-4-3-10-6-5(13(4)2)7(14)12-8(9)11-6/h4H,3H2,1-2H3,(H4,9,10,11,12,14)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=44.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.226 g/mol  logS: -1.175  SlogP: -1.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132066  Sterimol/B1: 2.07602  Sterimol/B2: 3.18333  Sterimol/B3: 4.83437
  Sterimol/B4: 5.31906  Sterimol/L: 10.7434 
 
 Surface and Volume Properties
  Accessible surface: 374.484  Positive charged surface: 304.081  Negative charged surface: 70.4032  Volume: 180.375
  Hydrophobic surface: 162.441  Hydrophilic surface: 212.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.