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SIAL-ZINC04761054

 MMsINC code: MMs03924790
Type: Neutral
Formula: C10H20N4O3
SMILES:   O=C(NCC(=O)NCC(=O)N)C(N)C(CC)C
InChI:   InChI=1/C10H20N4O3/c1-3-6(2)9(12)10(17)14-5-8(16)13-4-7(11)15/h6,9H,3-5,12H2,1-2H3,(H2,11,15)(H,13,16)(H,14,17)/t6-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.295 g/mol  logS: -1.15157  SlogP: -1.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353358  Sterimol/B1: 2.35287  Sterimol/B2: 2.49431  Sterimol/B3: 3.60832
  Sterimol/B4: 5.8172  Sterimol/L: 16.7243 
 
 Surface and Volume Properties
  Accessible surface: 491.898  Positive charged surface: 348.892  Negative charged surface: 143.006  Volume: 236.125
  Hydrophobic surface: 199.979  Hydrophilic surface: 291.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03924791
SIAL-ZINC04761054