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NCID-ZINC04876777

 MMsINC code: MMs02411046
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(C)C(O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C11H14N4O5/c1-4-6(16)7(17)8(18)11(20-4)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6+,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.94194  SlogP: -1.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116724  Sterimol/B1: 2.30301  Sterimol/B2: 2.55757  Sterimol/B3: 4.5935
  Sterimol/B4: 6.28397  Sterimol/L: 13.1633 
 
 Surface and Volume Properties
  Accessible surface: 464.612  Positive charged surface: 337.922  Negative charged surface: 126.689  Volume: 233.5
  Hydrophobic surface: 194.445  Hydrophilic surface: 270.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.