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PUBCHEM-ZINC05117645

 MMsINC code: MMs03205213
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(CO)C(O)CC1n1c2Nc3n(ccn3)C(=O)c2nc1
InChI:   InChI=1/C12H13N5O4/c18-4-7-6(19)3-8(21-7)17-5-14-9-10(17)15-12-13-1-2-16(12)11(9)20/h1-2,5-8,18-19H,3-4H2,(H,13,15)/t6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.54619  SlogP: -0.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844947  Sterimol/B1: 2.19531  Sterimol/B2: 2.97747  Sterimol/B3: 4.42376
  Sterimol/B4: 5.73863  Sterimol/L: 14.6181 
 
 Surface and Volume Properties
  Accessible surface: 491.383  Positive charged surface: 342.207  Negative charged surface: 149.176  Volume: 245.75
  Hydrophobic surface: 240.976  Hydrophilic surface: 250.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.