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NCID-ZINC05810886

 MMsINC code: MMs02500386
Type: Neutral
Formula: C10H12N5O3+
SMILES:   O1C2C[n+]3c4n(C1C(O)C2O)cnc4c(nc3)N
InChI:   InChI=1/C10H11N5O3/c11-8-5-9-14(2-13-8)1-4-6(16)7(17)10(18-4)15(9)3-12-5/h2-4,6-7,10-11,16-17H,1H2/p+1/t4-,6-,7+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.238 g/mol  logS: -1.18368  SlogP: -1.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14965  Sterimol/B1: 2.44736  Sterimol/B2: 2.99972  Sterimol/B3: 3.89885
  Sterimol/B4: 6.69205  Sterimol/L: 11.4536 
 
 Surface and Volume Properties
  Accessible surface: 397.975  Positive charged surface: 317.35  Negative charged surface: 80.6259  Volume: 207.75
  Hydrophobic surface: 155.752  Hydrophilic surface: 242.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  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


MMs02500387
NCID-ZINC05810886