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PUBCHEM-ZINC05011820

 MMsINC code: MMs03189285
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C10H13N5O4/c11-8-4-9(13-2-12-8)15-10(14-4)7-6(18)5(17)3(1-16)19-7/h2-3,5-7,16-18H,1H2,(H3,11,12,13,14,15)/t3-,5+,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.99332  SlogP: -1.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924319  Sterimol/B1: 2.43103  Sterimol/B2: 3.35754  Sterimol/B3: 3.96971
  Sterimol/B4: 5.44799  Sterimol/L: 13.6521 
 
 Surface and Volume Properties
  Accessible surface: 460.242  Positive charged surface: 362.789  Negative charged surface: 97.4536  Volume: 221.875
  Hydrophobic surface: 141.096  Hydrophilic surface: 319.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.