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PUBCHEM-ZINC05996378

 MMsINC code: MMs03480373
Type: Neutral
Formula: C11H15N2O4P
SMILES:   P(Oc1c2c([nH]cc2CCNC)ccc1)(O)(O)=O
InChI:   InChI=1/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.225 g/mol  logS: -0.96953  SlogP: 0.33107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171419  Sterimol/B1: 2.34418  Sterimol/B2: 4.43806  Sterimol/B3: 4.84072
  Sterimol/B4: 6.3424  Sterimol/L: 12.9761 
 
 Surface and Volume Properties
  Accessible surface: 463.209  Positive charged surface: 301.16  Negative charged surface: 159.753  Volume: 237.25
  Hydrophobic surface: 269.609  Hydrophilic surface: 193.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03480374
PUBCHEM-ZINC05996378