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NCID-ZINC01616444

 MMsINC code: MMs02265919
Type: Neutral
Formula: C8H18N4O2
SMILES:   O=C(NCCNC(=O)C(N)C)C(N)C
InChI:   InChI=1/C8H18N4O2/c1-5(9)7(13)11-3-4-12-8(14)6(2)10/h5-6H,3-4,9-10H2,1-2H3,(H,11,13)(H,12,14)/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: 0.02718  SlogP: -2.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428715  Sterimol/B1: 2.3139  Sterimol/B2: 2.7972  Sterimol/B3: 3.86455
  Sterimol/B4: 4.27272  Sterimol/L: 15.225 
 
 Surface and Volume Properties
  Accessible surface: 444.925  Positive charged surface: 330.172  Negative charged surface: 114.753  Volume: 202.125
  Hydrophobic surface: 207.944  Hydrophilic surface: 236.981
 
 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


MMs02265920
NCID-ZINC01616444