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IBS-ZINC02225994

 MMsINC code: MMs01808553
Type: Neutral
Formula: C16H19N5O2
SMILES:   O(CCNC(=O)c1c2nc3c(nc2n(CC)c1N)cccc3)C
InChI:   InChI=1/C16H19N5O2/c1-3-21-14(17)12(16(22)18-8-9-23-2)13-15(21)20-11-7-5-4-6-10(11)19-13/h4-7H,3,8-9,17H2,1-2H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -3.19453  SlogP: 1.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106531  Sterimol/B1: 2.47843  Sterimol/B2: 2.8282  Sterimol/B3: 5.70583
  Sterimol/B4: 9.61172  Sterimol/L: 15.9345 
 
 Surface and Volume Properties
  Accessible surface: 585.741  Positive charged surface: 421.029  Negative charged surface: 164.712  Volume: 300.25
  Hydrophobic surface: 432.378  Hydrophilic surface: 153.363
 
 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.