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PUBCHEM-ZINC05975205

 MMsINC code: MMs03470865
Type: Neutral
Formula: C11H16N4O4
SMILES:   O1C(CO)C(O)CC1n1c2NC=NCC(O)c2nc1
InChI:   InChI=1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.273 g/mol  logS: -0.42919  SlogP: -0.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709078  Sterimol/B1: 2.41311  Sterimol/B2: 2.48212  Sterimol/B3: 3.70731
  Sterimol/B4: 6.04562  Sterimol/L: 13.7504 
 
 Surface and Volume Properties
  Accessible surface: 466.814  Positive charged surface: 368.818  Negative charged surface: 97.9956  Volume: 237.375
  Hydrophobic surface: 241.04  Hydrophilic surface: 225.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.