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PUBCHEM-ZINC05508742

 MMsINC code: MMs03290999
Type: Neutral
Formula: C11H15N5O
SMILES:   O=C(n1c(nnc1-n1nc(cc1C)C)CC)C
InChI:   InChI=1/C11H15N5O/c1-5-10-12-13-11(15(10)9(4)17)16-8(3)6-7(2)14-16/h6H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=48.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.275 g/mol  logS: -1.84855  SlogP: 1.30311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773292  Sterimol/B1: 2.18033  Sterimol/B2: 4.40359  Sterimol/B3: 4.42223
  Sterimol/B4: 5.10291  Sterimol/L: 13.1772 
 
 Surface and Volume Properties
  Accessible surface: 459.522  Positive charged surface: 285.312  Negative charged surface: 174.21  Volume: 226.375
  Hydrophobic surface: 367.634  Hydrophilic surface: 91.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.