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PUBCHEM-ZINC06069512

 MMsINC code: MMs03522416
Type: Neutral
Formula: C10H16N3O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N)(O)(O)=O
InChI:   InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-57.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.226 g/mol  logS: 0.02561  SlogP: -2.0766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105725  Sterimol/B1: 2.41052  Sterimol/B2: 3.92403  Sterimol/B3: 5.07138
  Sterimol/B4: 6.29151  Sterimol/L: 15.3298 
 
 Surface and Volume Properties
  Accessible surface: 522.687  Positive charged surface: 321.029  Negative charged surface: 201.658  Volume: 256.375
  Hydrophobic surface: 204.486  Hydrophilic surface: 318.201
 
 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


MMs03522417
PUBCHEM-ZINC06069512