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NCID-ZINC05941710

 MMsINC code: MMs02512593
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(ON)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H15N3O5/c1-5-3-13(10(16)12-9(5)15)8-2-6(18-11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.72401  SlogP: -1.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703101  Sterimol/B1: 2.34398  Sterimol/B2: 3.81622  Sterimol/B3: 3.93063
  Sterimol/B4: 6.09918  Sterimol/L: 12.9985 
 
 Surface and Volume Properties
  Accessible surface: 461.391  Positive charged surface: 312.954  Negative charged surface: 148.437  Volume: 222.25
  Hydrophobic surface: 223.902  Hydrophilic surface: 237.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.