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PUBCHEM-ZINC05850943

 MMsINC code: MMs03416706
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1N)N
InChI:   InChI=1/C10H14N6O4/c11-9-14-7-6(8(19)15-9)13-10(12)16(7)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H2,12,13)(H3,11,14,15,19)/t3-,4+,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -1.39259  SlogP: -2.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766917  Sterimol/B1: 2.16851  Sterimol/B2: 3.65227  Sterimol/B3: 4.80142
  Sterimol/B4: 5.60482  Sterimol/L: 13.2812 
 
 Surface and Volume Properties
  Accessible surface: 470.733  Positive charged surface: 329.326  Negative charged surface: 141.407  Volume: 231.5
  Hydrophobic surface: 127.561  Hydrophilic surface: 343.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.