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PUBCHEM-ZINC05137926

 MMsINC code: MMs03209943
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1C=C
InChI:   InChI=1/C12H15N5O4/c1-2-6-16-7-10(13)14-4-15-11(7)17(6)12-9(20)8(19)5(3-18)21-12/h2,4-5,8-9,12,18-20H,1,3H2,(H2,13,14,15)/t5-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.26429  SlogP: -1.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097071  Sterimol/B1: 2.21204  Sterimol/B2: 3.10242  Sterimol/B3: 4.41398
  Sterimol/B4: 8.11382  Sterimol/L: 13.734 
 
 Surface and Volume Properties
  Accessible surface: 499.047  Positive charged surface: 357.264  Negative charged surface: 141.783  Volume: 255.25
  Hydrophobic surface: 160.964  Hydrophilic surface: 338.083
 
 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


MMs03209944
PUBCHEM-ZINC05137926