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IBS-ZINC04310820

 MMsINC code: MMs01883856
Type: Neutral
Formula: C11H17N5O4
SMILES:   O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(n1)NCCO
InChI:   InChI=1/C11H17N5O4/c1-8-9(16(18)19)10(12-2-5-17)14-11(13-8)15-3-6-20-7-4-15/h17H,2-7H2,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.288 g/mol  logS: -2.11717  SlogP: -0.06598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057486  Sterimol/B1: 1.969  Sterimol/B2: 2.94982  Sterimol/B3: 3.16624
  Sterimol/B4: 8.59528  Sterimol/L: 13.8388 
 
 Surface and Volume Properties
  Accessible surface: 509.311  Positive charged surface: 376.073  Negative charged surface: 133.237  Volume: 250.25
  Hydrophobic surface: 327.156  Hydrophilic surface: 182.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.