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PUBCHEM-ZINC03777837

 MMsINC code: MMs03075769
Type: Neutral
Formula: C11H13N5O4
SMILES:   O1C(CO)C(O)C(=C)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C11H13N5O4/c1-4-7(18)5(2-17)20-10(4)16-3-13-6-8(16)14-11(12)15-9(6)19/h3,5,7,10,17-18H,1-2H2,(H3,12,14,15,19)/t5-,7+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.256 g/mol  logS: -1.37402  SlogP: -1.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821406  Sterimol/B1: 2.19191  Sterimol/B2: 2.19954  Sterimol/B3: 4.14512
  Sterimol/B4: 6.33776  Sterimol/L: 13.5825 
 
 Surface and Volume Properties
  Accessible surface: 473.53  Positive charged surface: 318.8  Negative charged surface: 154.73  Volume: 237.125
  Hydrophobic surface: 156.833  Hydrophilic surface: 316.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.