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PUBCHEM-ZINC04824316

 MMsINC code: MMs03175715
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1C(n2c3ncnc(N)c3nc2)C(O)CC1C
InChI:   InChI=1/C10H13N5O2/c1-5-2-6(16)10(17-5)15-4-14-7-8(11)12-3-13-9(7)15/h3-6,10,16H,2H2,1H3,(H2,11,12,13)/t5-,6-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.89674  SlogP: 0.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825854  Sterimol/B1: 2.85075  Sterimol/B2: 2.99535  Sterimol/B3: 3.56224
  Sterimol/B4: 5.05164  Sterimol/L: 12.8631 
 
 Surface and Volume Properties
  Accessible surface: 425.498  Positive charged surface: 332.916  Negative charged surface: 92.5822  Volume: 210
  Hydrophobic surface: 190.205  Hydrophilic surface: 235.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.