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NCID-ZINC06040878

 MMsINC code: MMs02519143
Type: Neutral
Formula: C12H26N6O3
SMILES:   O(C(=O)C(NC(=O)C(N)CCCNC(N)=N)CCCN)C
InChI:   InChI=1/C12H26N6O3/c1-21-11(20)9(5-2-6-13)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,2-7,13-14H2,1H3,(H,18,19)(H4,15,16,17)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=2.7957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.379 g/mol  logS: -0.68162  SlogP: -2.02633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960941  Sterimol/B1: 2.5558  Sterimol/B2: 5.41976  Sterimol/B3: 5.83081
  Sterimol/B4: 6.41133  Sterimol/L: 16.9872 
 
 Surface and Volume Properties
  Accessible surface: 609.648  Positive charged surface: 489.407  Negative charged surface: 120.241  Volume: 297.5
  Hydrophobic surface: 286.032  Hydrophilic surface: 323.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02519144
NCID-ZINC06040878