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NCID-ZINC01685883

 MMsINC code: MMs02318983
Type: Neutral
Formula: C11H18N6O2
SMILES:   OCCN(CCn1c2ncnc(N)c2nc1)CCO
InChI:   InChI=1/C11H18N6O2/c12-10-9-11(14-7-13-10)17(8-15-9)2-1-16(3-5-18)4-6-19/h7-8,18-19H,1-6H2,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -0.8909  SlogP: -1.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968215  Sterimol/B1: 2.46803  Sterimol/B2: 2.76886  Sterimol/B3: 4.48412
  Sterimol/B4: 6.35142  Sterimol/L: 13.9944 
 
 Surface and Volume Properties
  Accessible surface: 499.931  Positive charged surface: 426.91  Negative charged surface: 73.0209  Volume: 250.75
  Hydrophobic surface: 253.059  Hydrophilic surface: 246.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02318984
NCID-ZINC01685883