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NCID-ZINC05606377

 MMsINC code: MMs02479743
Type: Neutral
Formula: C16H26N6O3
SMILES:   O1C(CO)C(N)C(O)C1n1c2ncnc(N(C(C)C)C(C)C)c2nc1
InChI:   InChI=1/C16H26N6O3/c1-8(2)22(9(3)4)15-12-14(18-6-19-15)21(7-20-12)16-13(24)11(17)10(5-23)25-16/h6-11,13,16,23-24H,5,17H2,1-4H3/t10-,11+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.423 g/mol  logS: -2.37195  SlogP: 0.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121538  Sterimol/B1: 2.14454  Sterimol/B2: 3.32723  Sterimol/B3: 5.9737
  Sterimol/B4: 6.84415  Sterimol/L: 15.1833 
 
 Surface and Volume Properties
  Accessible surface: 580.003  Positive charged surface: 435.553  Negative charged surface: 144.45  Volume: 334.25
  Hydrophobic surface: 312.486  Hydrophilic surface: 267.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.