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PUBCHEM-ZINC05863040

 MMsINC code: MMs03422691
Type: Neutral
Formula: C12H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(OCC)c2nc1)N
InChI:   InChI=1/C12H17N5O5/c1-2-21-10-6-9(15-12(13)16-10)17(4-14-6)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -1.94201  SlogP: -1.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040706  Sterimol/B1: 2.68696  Sterimol/B2: 2.91852  Sterimol/B3: 3.33426
  Sterimol/B4: 6.94759  Sterimol/L: 16.2821 
 
 Surface and Volume Properties
  Accessible surface: 545.7  Positive charged surface: 430.439  Negative charged surface: 115.261  Volume: 267.75
  Hydrophobic surface: 242.12  Hydrophilic surface: 303.58
 
 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


MMs03422692
PUBCHEM-ZINC05863040