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PUBCHEM-ZINC01842846

 MMsINC code: MMs02822325
Type: Neutral
Formula: C17H25N5O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1-c1nnc(NN)cc1
InChI:   InChI=1/C17H25N5O2/c1-17(2,3)19-10-12(23)11-24-15-7-5-4-6-13(15)14-8-9-16(20-18)22-21-14/h4-9,12,19,23H,10-11,18H2,1-3H3,(H,20,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -3.12322  SlogP: 1.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367245  Sterimol/B1: 2.34394  Sterimol/B2: 4.89827  Sterimol/B3: 6.52315
  Sterimol/B4: 7.12715  Sterimol/L: 16.3808 
 
 Surface and Volume Properties
  Accessible surface: 621.897  Positive charged surface: 409.056  Negative charged surface: 207.8  Volume: 331.5
  Hydrophobic surface: 381.598  Hydrophilic surface: 240.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02822326
PUBCHEM-ZINC01842846