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PUBCHEM-ZINC06379727

 MMsINC code: MMs03693057
Type: Neutral
Formula: C11H15N5O2
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)CCCC
InChI:   InChI=1/C11H15N5O2/c1-2-3-4-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10/h5-8H,2-4H2,1H3,(H,17,18)(H,12,13,14,15,16)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=42.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -2.94962  SlogP: 0.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157015  Sterimol/B1: 2.35559  Sterimol/B2: 4.2695  Sterimol/B3: 4.51767
  Sterimol/B4: 7.47681  Sterimol/L: 13.4662 
 
 Surface and Volume Properties
  Accessible surface: 476.74  Positive charged surface: 346.235  Negative charged surface: 130.505  Volume: 231.5
  Hydrophobic surface: 222.886  Hydrophilic surface: 253.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03693058
PUBCHEM-ZINC06379727