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PUBCHEM-ZINC05013142

 MMsINC code: MMs03189583
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(-c2[nH]ccn2)c1N
InChI:   InChI=1/C11H15N5O4/c12-9-6(10-13-1-2-14-10)15-4-16(9)11-8(19)7(18)5(3-17)20-11/h1-2,4-5,7-8,11,17-19H,3,12H2,(H,13,14)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.73852  SlogP: -1.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708612  Sterimol/B1: 2.89633  Sterimol/B2: 3.55504  Sterimol/B3: 3.63531
  Sterimol/B4: 4.55591  Sterimol/L: 15.2496 
 
 Surface and Volume Properties
  Accessible surface: 489.912  Positive charged surface: 375.862  Negative charged surface: 114.05  Volume: 242
  Hydrophobic surface: 232.795  Hydrophilic surface: 257.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03189584
PUBCHEM-ZINC05013142