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NCID-ZINC04522668

 MMsINC code: MMs02389320
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(OC)nc(N)c2nc1
InChI:   InChI=1/C11H15N5O5/c1-20-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -1.6148  SlogP: -1.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577831  Sterimol/B1: 2.56837  Sterimol/B2: 2.94181  Sterimol/B3: 3.67599
  Sterimol/B4: 6.31727  Sterimol/L: 14.5977 
 
 Surface and Volume Properties
  Accessible surface: 499.463  Positive charged surface: 399.406  Negative charged surface: 100.058  Volume: 248.5
  Hydrophobic surface: 218.19  Hydrophilic surface: 281.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.