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NCID-ZINC04878203

 MMsINC code: MMs02411531
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N
InChI:   InChI=1/C10H13N5O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H2,11,14)(H,12,13,19)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.93735  SlogP: -2.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136346  Sterimol/B1: 2.45126  Sterimol/B2: 3.65408  Sterimol/B3: 4.73666
  Sterimol/B4: 6.03484  Sterimol/L: 13.3216 
 
 Surface and Volume Properties
  Accessible surface: 450.723  Positive charged surface: 330.488  Negative charged surface: 120.236  Volume: 227.875
  Hydrophobic surface: 138.066  Hydrophilic surface: 312.657
 
 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: no related molecules available.