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PUBCHEM-ZINC04830527

 MMsINC code: MMs03176715
Type: Neutral
Formula: C14H19N5O3
SMILES:   O1C2C(OC1(C)C)C(n1c3ncnc(N)c3nc1)CC2CO
InChI:   InChI=1/C14H19N5O3/c1-14(2)21-10-7(4-20)3-8(11(10)22-14)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8-,10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.338 g/mol  logS: -2.76699  SlogP: 0.5774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215891  Sterimol/B1: 2.39131  Sterimol/B2: 3.43187  Sterimol/B3: 4.63351
  Sterimol/B4: 8.77348  Sterimol/L: 12.839 
 
 Surface and Volume Properties
  Accessible surface: 518.476  Positive charged surface: 388.22  Negative charged surface: 130.256  Volume: 276.375
  Hydrophobic surface: 250.342  Hydrophilic surface: 268.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.