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PUBCHEM-ZINC02037644

 MMsINC code: MMs02862087
Type: Neutral
Formula: C9H21N3O3
SMILES:   OCCC1NC(NC(N1)CCO)CCO
InChI:   InChI=1/C9H21N3O3/c13-4-1-7-10-8(2-5-14)12-9(11-7)3-6-15/h7-15H,1-6H2/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-64.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.285 g/mol  logS: 1.31992  SlogP: -2.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769506  Sterimol/B1: 2.49928  Sterimol/B2: 2.5747  Sterimol/B3: 3.18426
  Sterimol/B4: 8.19603  Sterimol/L: 13.6817 
 
 Surface and Volume Properties
  Accessible surface: 460.398  Positive charged surface: 374.173  Negative charged surface: 86.2254  Volume: 219.5
  Hydrophobic surface: 265.254  Hydrophilic surface: 195.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.