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NCID-ZINC04963103

 MMsINC code: MMs02419740
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(OC)C(O)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -1.01084  SlogP: -2.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159708  Sterimol/B1: 2.33404  Sterimol/B2: 2.83175  Sterimol/B3: 5.50385
  Sterimol/B4: 5.89279  Sterimol/L: 13.6456 
 
 Surface and Volume Properties
  Accessible surface: 487.13  Positive charged surface: 365.195  Negative charged surface: 121.935  Volume: 248
  Hydrophobic surface: 202.452  Hydrophilic surface: 284.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.