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SIAL-ZINC04761042

 MMsINC code: MMs03924786
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)=53.2009 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: 0.0519216  Sterimol/B1: 2.28738  Sterimol/B2: 3.36526  Sterimol/B3: 3.4856
  Sterimol/B4: 6.03006  Sterimol/L: 16.5561 
 
 Surface and Volume Properties
  Accessible surface: 498.499  Positive charged surface: 357.819  Negative charged surface: 140.681  Volume: 237.25
  Hydrophobic surface: 205.92  Hydrophilic surface: 292.579
 
 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


MMs03924787
SIAL-ZINC04761042