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PUBCHEM-ZINC05501294

 MMsINC code: MMs03288765
Type: Neutral
Formula: C12H26N6O3
SMILES:   OC(=O)C(NC(=O)C(N)CCCN=C(N)N)CCCCN
InChI:   InChI=1/C12H26N6O3/c13-6-2-1-5-9(11(20)21)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.379 g/mol  logS: -0.47106  SlogP: -1.9343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105102  Sterimol/B1: 4.00769  Sterimol/B2: 4.73912  Sterimol/B3: 4.89264
  Sterimol/B4: 5.82401  Sterimol/L: 17.2476 
 
 Surface and Volume Properties
  Accessible surface: 601.025  Positive charged surface: 465.494  Negative charged surface: 135.53  Volume: 295.125
  Hydrophobic surface: 225.911  Hydrophilic surface: 375.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03288766
PUBCHEM-ZINC05501294