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NCID-ZINC04522830

 MMsINC code: MMs02389465
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(n2c3ncnc(N)c3nc2)(CO)C(O)C(O)C1CO
InChI:   InChI=1/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.93537  SlogP: -2.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195339  Sterimol/B1: 2.81646  Sterimol/B2: 2.93163  Sterimol/B3: 5.40459
  Sterimol/B4: 5.43636  Sterimol/L: 13.1132 
 
 Surface and Volume Properties
  Accessible surface: 481.072  Positive charged surface: 381.241  Negative charged surface: 99.8308  Volume: 246.125
  Hydrophobic surface: 154.914  Hydrophilic surface: 326.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs02389466
NCID-ZINC04522830