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NCID-ZINC04963041

 MMsINC code: MMs02419675
Type: Neutral
Formula: C12H16N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(N)=N
InChI:   InChI=1/C12H16N6O4/c13-9(14)4-1-18(11-6(4)10(15)16-3-17-11)12-8(21)7(20)5(2-19)22-12/h1,3,5,7-8,12,19-21H,2H2,(H3,13,14)(H2,15,16,17)/t5-,7+,8+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -1.75832  SlogP: -1.99543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624463  Sterimol/B1: 3.28106  Sterimol/B2: 3.28397  Sterimol/B3: 3.31251
  Sterimol/B4: 7.79205  Sterimol/L: 12.8648 
 
 Surface and Volume Properties
  Accessible surface: 499.761  Positive charged surface: 371.373  Negative charged surface: 123.231  Volume: 261.875
  Hydrophobic surface: 125.908  Hydrophilic surface: 373.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02419676
NCID-ZINC04963041