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PUBCHEM-ZINC06379519

 MMsINC code: MMs03692806
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+/m0/s1

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Potential Energy
Epot(MMFF94)=41.9389 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: 0.15691  Sterimol/B1: 2.35554  Sterimol/B2: 4.26883  Sterimol/B3: 4.51551
  Sterimol/B4: 7.4769  Sterimol/L: 13.4656 
 
 Surface and Volume Properties
  Accessible surface: 473.437  Positive charged surface: 343.977  Negative charged surface: 129.459  Volume: 231.625
  Hydrophobic surface: 222.201  Hydrophilic surface: 251.236
 
 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


MMs03692807
PUBCHEM-ZINC06379519