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PUBCHEM-ZINC06174351

 MMsINC code: MMs03580446
Type: Neutral
Formula: C13H21N5O3
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\CCN1CCNCC1
InChI:   InChI=1/C13H21N5O3/c1-16-11(19)10(12(20)17(2)13(16)21)9-15-5-8-18-6-3-14-4-7-18/h9,14,19H,3-8H2,1-2H3/b15-9+

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Potential Energy
Epot(MMFF94)=51.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.343 g/mol  logS: -0.11494  SlogP: -0.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494036  Sterimol/B1: 2.48798  Sterimol/B2: 3.52072  Sterimol/B3: 3.62574
  Sterimol/B4: 6.80602  Sterimol/L: 16.652 
 
 Surface and Volume Properties
  Accessible surface: 541.065  Positive charged surface: 474.527  Negative charged surface: 66.5381  Volume: 280
  Hydrophobic surface: 394.983  Hydrophilic surface: 146.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03580447
PUBCHEM-ZINC06174351