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NCID-ZINC05462220

MMsINC code: MMs02464164

Type: Neutral
Formula: C11H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)C(=O)N
InChI:   InChI=1/C11H13N5O5/c12-9(20)5-6-10(14-2-13-5)16(3-15-6)11-8(19)7(18)4(1-17)21-11/h2-4,7-8,11,17-19H,1H2,(H2,12,20)/t4-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.255 g/mol  logS: -1.33558  SlogP: -2.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604851  Sterimol/B1: 2.33166  Sterimol/B2: 2.58842  Sterimol/B3: 4.50001
  Sterimol/B4: 5.86497  Sterimol/L: 14.9237 
 
 Surface and Volume Properties
  Accessible surface: 485.205  Positive charged surface: 365.097  Negative charged surface: 120.108  Volume: 244.25
  Hydrophobic surface: 160.954  Hydrophilic surface: 324.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02464165
NCID-ZINC05462220