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NCID-ZINC03870926

 MMsINC code: MMs02381372
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)c(ncc2)N
InChI:   InChI=1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.03718  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802276  Sterimol/B1: 2.62089  Sterimol/B2: 2.62688  Sterimol/B3: 4.05084
  Sterimol/B4: 5.42695  Sterimol/L: 12.9745 
 
 Surface and Volume Properties
  Accessible surface: 447.23  Positive charged surface: 344.15  Negative charged surface: 103.08  Volume: 228
  Hydrophobic surface: 196.9  Hydrophilic surface: 250.33
 
 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.