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CHEMBLOCK-ZINC00129079

 MMsINC code: MMs00500827
Type: Neutral
Formula: C12H20N4O2
SMILES:   O=C1N(C2N(C3CCCCC3)C(=O)NC2N1C)C
InChI:   InChI=1/C12H20N4O2/c1-14-9-10(15(2)12(14)18)16(11(17)13-9)8-6-4-3-5-7-8/h8-10H,3-7H2,1-2H3,(H,13,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.53521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -0.83043  SlogP: 0.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132083  Sterimol/B1: 2.96745  Sterimol/B2: 3.5843  Sterimol/B3: 4.235
  Sterimol/B4: 5.08817  Sterimol/L: 13.3479 
 
 Surface and Volume Properties
  Accessible surface: 449.679  Positive charged surface: 365.226  Negative charged surface: 84.4527  Volume: 243.125
  Hydrophobic surface: 350.225  Hydrophilic surface: 99.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.