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PUBCHEM-ZINC03870783

 MMsINC code: MMs03079888
Type: Neutral
Formula: C15H20ClN5O4
SMILES:   Clc1nc(NC2CCCC2)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.809 g/mol  logS: -3.33021  SlogP: 0.5412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561811  Sterimol/B1: 2.76048  Sterimol/B2: 3.60432  Sterimol/B3: 3.98576
  Sterimol/B4: 7.43507  Sterimol/L: 17.3648 
 
 Surface and Volume Properties
  Accessible surface: 606.766  Positive charged surface: 429.354  Negative charged surface: 177.411  Volume: 319
  Hydrophobic surface: 413.171  Hydrophilic surface: 193.595
 
 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


MMs03079889
PUBCHEM-ZINC03870783