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CHEMBLOCK-ZINC00129073

 MMsINC code: MMs00500825
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0088 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: 0.119176  Sterimol/B1: 3.69012  Sterimol/B2: 3.79624  Sterimol/B3: 4.01194
  Sterimol/B4: 5.41227  Sterimol/L: 13.5145 
 
 Surface and Volume Properties
  Accessible surface: 456.123  Positive charged surface: 363.667  Negative charged surface: 92.4564  Volume: 240.75
  Hydrophobic surface: 351.031  Hydrophilic surface: 105.092
 
 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.