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PUBCHEM-ZINC06363146

 MMsINC code: MMs03687390
Type: Neutral
Formula: C12H16N3O7P
SMILES:   P(OCC1OC(N2C=C(C#CC)C(=NC2=O)N)CC1O)(O)(O)=O
InChI:   InChI=1/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.248 g/mol  logS: -1.52294  SlogP: -1.79859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496937  Sterimol/B1: 2.12464  Sterimol/B2: 2.78539  Sterimol/B3: 3.63613
  Sterimol/B4: 9.13602  Sterimol/L: 14.6102 
 
 Surface and Volume Properties
  Accessible surface: 580.088  Positive charged surface: 342.662  Negative charged surface: 237.426  Volume: 281.5
  Hydrophobic surface: 234.012  Hydrophilic surface: 346.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03687391
PUBCHEM-ZINC06363146