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PUBCHEM-ZINC04822419

 MMsINC code: MMs03175182
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CCO)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O4/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(20-11)1-2-17/h3-5,7-8,11,17-19H,1-2H2,(H2,12,13,14)/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.16445  SlogP: -1.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678422  Sterimol/B1: 2.61667  Sterimol/B2: 3.89919  Sterimol/B3: 4.18614
  Sterimol/B4: 5.48112  Sterimol/L: 14.0547 
 
 Surface and Volume Properties
  Accessible surface: 475.413  Positive charged surface: 366.996  Negative charged surface: 108.416  Volume: 240.875
  Hydrophobic surface: 176.76  Hydrophilic surface: 298.653
 
 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


MMs03175183
PUBCHEM-ZINC04822419