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NCID-ZINC01584904

 MMsINC code: MMs02241437
Type: Neutral
Formula: C13H16N6O4
SMILES:   O1\C(\C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)=C\NO
InChI:   InChI=1/C13H16N6O4/c1-13(2)22-8-6(3-18-20)21-12(9(8)23-13)19-5-17-7-10(14)15-4-16-11(7)19/h3-5,8-9,12,18,20H,1-2H3,(H2,14,15,16)/b6-3-/t8-,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.309 g/mol  logS: -2.42589  SlogP: 0.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158824  Sterimol/B1: 2.13922  Sterimol/B2: 3.5513  Sterimol/B3: 4.43601
  Sterimol/B4: 8.58414  Sterimol/L: 14.8307 
 
 Surface and Volume Properties
  Accessible surface: 537.398  Positive charged surface: 374.107  Negative charged surface: 163.291  Volume: 274.625
  Hydrophobic surface: 223.758  Hydrophilic surface: 313.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.