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PUBCHEM-ZINC01592964

 MMsINC code: MMs02815703
Type: Neutral
Formula: C13H21N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)NCC)CCCC
InChI:   InChI=1/C13H21N5O2/c1-5-7-8-18-10-9(11(19)17(4)13(18)20)16(3)12(15-10)14-6-2/h5-8H2,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -2.45794  SlogP: 2.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698519  Sterimol/B1: 2.18143  Sterimol/B2: 2.39387  Sterimol/B3: 4.18126
  Sterimol/B4: 9.79429  Sterimol/L: 12.8267 
 
 Surface and Volume Properties
  Accessible surface: 540.417  Positive charged surface: 435.539  Negative charged surface: 104.878  Volume: 273
  Hydrophobic surface: 388.932  Hydrophilic surface: 151.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.