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NCID-ZINC05544982

 MMsINC code: MMs02473491
Type: Neutral
Formula: C12H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(C=2NC(=O)C=CN=2)c1N
InChI:   InChI=1/C12H15N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20-21H,3,13H2,(H,14,16,19)/t5-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -0.68238  SlogP: -2.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442275  Sterimol/B1: 3.16174  Sterimol/B2: 3.50084  Sterimol/B3: 4.04114
  Sterimol/B4: 4.73813  Sterimol/L: 15.083 
 
 Surface and Volume Properties
  Accessible surface: 495.854  Positive charged surface: 351.434  Negative charged surface: 144.42  Volume: 257.25
  Hydrophobic surface: 220.965  Hydrophilic surface: 274.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02473492
NCID-ZINC05544982