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PUBCHEM-ZINC06270302

 MMsINC code: MMs03650905
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(C(O)C(O)C1CO)c1nnc2-c1ncn(O)c2N
InChI:   InChI=1/C10H13N5O5/c11-10-6-4(12-2-15(10)19)5(13-14-6)9-8(18)7(17)3(1-16)20-9/h2-3,7-9,16-19H,1,11H2/t3-,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: 0.0038  SlogP: -2.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107188  Sterimol/B1: 2.4445  Sterimol/B2: 3.54858  Sterimol/B3: 4.5925
  Sterimol/B4: 5.40165  Sterimol/L: 14.218 
 
 Surface and Volume Properties
  Accessible surface: 463.976  Positive charged surface: 362.812  Negative charged surface: 101.164  Volume: 230.25
  Hydrophobic surface: 205.617  Hydrophilic surface: 258.359
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.