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NCID-ZINC03860533

 MMsINC code: MMs02381124
Type: Neutral
Formula: C13H17N5O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)CO
InChI:   InChI=1/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.31 g/mol  logS: -2.51226  SlogP: -0.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220816  Sterimol/B1: 2.15524  Sterimol/B2: 3.7965  Sterimol/B3: 4.33027
  Sterimol/B4: 8.3842  Sterimol/L: 13.0192 
 
 Surface and Volume Properties
  Accessible surface: 511.608  Positive charged surface: 386.131  Negative charged surface: 125.478  Volume: 267.75
  Hydrophobic surface: 238.184  Hydrophilic surface: 273.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.