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PUBCHEM-ZINC05502568

 MMsINC code: MMs03289593
Type: Neutral
Formula: C13H21N5O2
SMILES:   O=C(N)C1N(CCC1)C(=O)C(N(C)C)Cc1[nH]cnc1
InChI:   InChI=1/C13H21N5O2/c1-17(2)11(6-9-7-15-8-16-9)13(20)18-5-3-4-10(18)12(14)19/h7-8,10-11H,3-6H2,1-2H3,(H2,14,19)(H,15,16)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -0.97246  SlogP: -0.64133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308359  Sterimol/B1: 2.98653  Sterimol/B2: 4.01664  Sterimol/B3: 4.91771
  Sterimol/B4: 6.84044  Sterimol/L: 11.7315 
 
 Surface and Volume Properties
  Accessible surface: 489.492  Positive charged surface: 406.94  Negative charged surface: 82.5524  Volume: 268.625
  Hydrophobic surface: 354.264  Hydrophilic surface: 135.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03289594
PUBCHEM-ZINC05502568