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IFLAB-ZINC03912673

 MMsINC code: MMs02007049
Type: Ionized
Formula: C10H17N6O3+
SMILES:   OCC[NH+]1CCN(CC1)c1ncnc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C10H16N6O3/c11-9-8(16(18)19)10(13-7-12-9)15-3-1-14(2-4-15)5-6-17/h7,17H,1-6H2,(H2,11,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.285 g/mol  logS: -1.16858  SlogP: -2.3358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833472  Sterimol/B1: 2.46847  Sterimol/B2: 3.15249  Sterimol/B3: 3.76888
  Sterimol/B4: 6.44918  Sterimol/L: 14.332 
 
 Surface and Volume Properties
  Accessible surface: 462.227  Positive charged surface: 361.909  Negative charged surface: 100.319  Volume: 240.625
  Hydrophobic surface: 205.449  Hydrophilic surface: 256.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02007048
IFLAB-ZINC03912673