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PUBCHEM-ZINC03814308

 MMsINC code: MMs03076998
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Cn3c(ncc3)-c2nc1
InChI:   InChI=1/C12H13N5O4/c18-3-6-8(19)9(20)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-20H,3H2/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.46837  SlogP: -1.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423802  Sterimol/B1: 2.86513  Sterimol/B2: 3.14863  Sterimol/B3: 3.26863
  Sterimol/B4: 4.96711  Sterimol/L: 15.1995 
 
 Surface and Volume Properties
  Accessible surface: 493.853  Positive charged surface: 367.36  Negative charged surface: 126.493  Volume: 247.25
  Hydrophobic surface: 241.923  Hydrophilic surface: 251.93
 
 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


MMs03076999
PUBCHEM-ZINC03814308