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PUBCHEM-ZINC01205282

 MMsINC code: MMs02787510
Type: Neutral
Formula: C11H13N5O5
SMILES:   O1C(C(OC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H13N5O5/c1-20-11(19)7-5(17)6(18)10(21-7)16-3-15-4-8(12)13-2-14-9(4)16/h2-3,5-7,10,17-18H,1H3,(H2,12,13,14)/t5-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.255 g/mol  logS: -1.57339  SlogP: -1.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040155  Sterimol/B1: 2.59037  Sterimol/B2: 2.99055  Sterimol/B3: 3.06407
  Sterimol/B4: 5.62632  Sterimol/L: 16.0794 
 
 Surface and Volume Properties
  Accessible surface: 493.46  Positive charged surface: 389.775  Negative charged surface: 103.685  Volume: 245.5
  Hydrophobic surface: 216.222  Hydrophilic surface: 277.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02787511
PUBCHEM-ZINC01205282