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PUBCHEM-ZINC05502682

 MMsINC code: MMs03289677
Type: Neutral
Formula: C12H16N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N(C)C(=O)CNC(=O)c2nc1
InChI:   InChI=1/C12H16N4O6/c1-15-6(18)2-13-10(21)7-11(15)16(4-14-7)12-9(20)8(19)5(3-17)22-12/h4-5,8-9,12,17,19-20H,2-3H2,1H3,(H,13,21)/t5-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -0.30295  SlogP: -2.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086249  Sterimol/B1: 2.40012  Sterimol/B2: 3.1362  Sterimol/B3: 3.69406
  Sterimol/B4: 6.32313  Sterimol/L: 13.0899 
 
 Surface and Volume Properties
  Accessible surface: 476.528  Positive charged surface: 337.19  Negative charged surface: 139.338  Volume: 254.625
  Hydrophobic surface: 192.684  Hydrophilic surface: 283.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03289678
PUBCHEM-ZINC05502682