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IBS-ZINC01840562

 MMsINC code: MMs01778721
Type: Neutral
Formula: C12H19N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)NCCO)C
InChI:   InChI=1/C12H19N5O3/c1-3-4-6-17-8-9(14-11(17)13-5-7-18)16(2)12(20)15-10(8)19/h18H,3-7H2,1-2H3,(H,13,14)(H,15,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -2.03418  SlogP: 0.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801948  Sterimol/B1: 2.1247  Sterimol/B2: 2.1992  Sterimol/B3: 4.15092
  Sterimol/B4: 9.39479  Sterimol/L: 13.2805 
 
 Surface and Volume Properties
  Accessible surface: 526.047  Positive charged surface: 413.026  Negative charged surface: 113.021  Volume: 261.875
  Hydrophobic surface: 301.498  Hydrophilic surface: 224.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.