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IBS-ZINC05163642

 MMsINC code: MMs01926279
Type: Neutral
Formula: C10H18N6O4
SMILES:   O(CCCNc1nc(NCCO)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C10H18N6O4/c1-20-6-2-3-13-10-14-8(11)7(16(18)19)9(15-10)12-4-5-17/h17H,2-6H2,1H3,(H4,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.292 g/mol  logS: -1.7579  SlogP: -0.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201995  Sterimol/B1: 2.77777  Sterimol/B2: 2.95081  Sterimol/B3: 4.13536
  Sterimol/B4: 6.32881  Sterimol/L: 17.424 
 
 Surface and Volume Properties
  Accessible surface: 555.088  Positive charged surface: 427.701  Negative charged surface: 127.387  Volume: 254.125
  Hydrophobic surface: 284.853  Hydrophilic surface: 270.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.