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NCID-ZINC05883815

 MMsINC code: MMs02509561
Type: Neutral
Formula: C11H16N4O3
SMILES:   O1C(CCC1n1c2N=CN(C)C(O)c2nc1)CO
InChI:   InChI=1/C11H16N4O3/c1-14-5-13-10-9(11(14)17)12-6-15(10)8-3-2-7(4-16)18-8/h5-8,11,16-17H,2-4H2,1H3/t7-,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -0.60824  SlogP: 0.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601351  Sterimol/B1: 2.68124  Sterimol/B2: 3.15472  Sterimol/B3: 3.66025
  Sterimol/B4: 4.58288  Sterimol/L: 14.7379 
 
 Surface and Volume Properties
  Accessible surface: 471.943  Positive charged surface: 377.899  Negative charged surface: 94.0442  Volume: 233.625
  Hydrophobic surface: 309.496  Hydrophilic surface: 162.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.