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PUBCHEM-ZINC06622410

 MMsINC code: MMs03826327
Type: Neutral
Formula: C17H23N5O3
SMILES:   O=C1NC(=O)NC(=C1)C(=O)N(CC1CCCCC1)Cc1nccn1C
InChI:   InChI=1/C17H23N5O3/c1-21-8-7-18-14(21)11-22(10-12-5-3-2-4-6-12)16(24)13-9-15(23)20-17(25)19-13/h7-9,12H,2-6,10-11H2,1H3,(H2,19,20,23,25)

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Potential Energy
Epot(MMFF94)=19.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.403 g/mol  logS: -3.05075  SlogP: 1.6779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229224  Sterimol/B1: 2.40977  Sterimol/B2: 2.53909  Sterimol/B3: 5.92716
  Sterimol/B4: 7.14296  Sterimol/L: 14.3132 
 
 Surface and Volume Properties
  Accessible surface: 540.635  Positive charged surface: 388.989  Negative charged surface: 151.645  Volume: 321.5
  Hydrophobic surface: 359.816  Hydrophilic surface: 180.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.