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ENAMINE-ZINC03595744

 MMsINC code: MMs01519862
Type: Neutral
Formula: C12H18N4O4
SMILES:   O=C1N(CC(=O)NC(=O)N)C(=O)NC12CCCCC2C
InChI:   InChI=1/C12H18N4O4/c1-7-4-2-3-5-12(7)9(18)16(11(20)15-12)6-8(17)14-10(13)19/h7H,2-6H2,1H3,(H,15,20)(H3,13,14,17,19)/t7-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.86996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: -2.21449  SlogP: -0.318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142811  Sterimol/B1: 2.52153  Sterimol/B2: 2.76017  Sterimol/B3: 4.85253
  Sterimol/B4: 5.53038  Sterimol/L: 14.0843 
 
 Surface and Volume Properties
  Accessible surface: 470.214  Positive charged surface: 331.629  Negative charged surface: 138.585  Volume: 249
  Hydrophobic surface: 222.251  Hydrophilic surface: 247.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.