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NCID-ZINC05086471

 MMsINC code: MMs02439457
Type: Neutral
Formula: C11H13N5O3
SMILES:   O1C=CC(n2c3ncnc(N)c3nc2)C(O)C1CO
InChI:   InChI=1/C11H13N5O3/c12-10-8-11(14-4-13-10)16(5-15-8)6-1-2-19-7(3-17)9(6)18/h1-2,4-7,9,17-18H,3H2,(H2,12,13,14)/t6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -1.43528  SlogP: -0.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171059  Sterimol/B1: 2.38153  Sterimol/B2: 3.18901  Sterimol/B3: 5.0426
  Sterimol/B4: 5.28028  Sterimol/L: 12.8531 
 
 Surface and Volume Properties
  Accessible surface: 451.057  Positive charged surface: 326.817  Negative charged surface: 124.24  Volume: 227.375
  Hydrophobic surface: 188.814  Hydrophilic surface: 262.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.