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NCID-ZINC05385872

 MMsINC code: MMs02457499
Type: Neutral
Formula: C11H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N(N)C
InChI:   InChI=1/C11H16N6O5/c1-16(12)11-15-5-8(13-3-14-9(5)21)17(11)10-7(20)6(19)4(2-18)22-10/h3-4,6-7,10,18-20H,2,12H2,1H3,(H,13,14,21)/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.286 g/mol  logS: -0.99286  SlogP: -2.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18309  Sterimol/B1: 2.81324  Sterimol/B2: 3.93575  Sterimol/B3: 4.36676
  Sterimol/B4: 8.10576  Sterimol/L: 12.2707 
 
 Surface and Volume Properties
  Accessible surface: 506.51  Positive charged surface: 398.232  Negative charged surface: 108.278  Volume: 257.75
  Hydrophobic surface: 206.653  Hydrophilic surface: 299.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.