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NCID-ZINC05722721

 MMsINC code: MMs02489559
Type: Neutral
Formula: C11H17N5O5
SMILES:   O1C(CO)C(N\C(=N\O)\N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N5O5/c1-5-3-16(11(19)14-9(5)18)8-2-6(7(4-17)21-8)13-10(12)15-20/h3,6-8,17,20H,2,4H2,1H3,(H3,12,13,15)(H,14,18,19)/t6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.96628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.287 g/mol  logS: -0.43045  SlogP: -1.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166123  Sterimol/B1: 2.70887  Sterimol/B2: 3.36811  Sterimol/B3: 4.97132
  Sterimol/B4: 6.4889  Sterimol/L: 14.0176 
 
 Surface and Volume Properties
  Accessible surface: 514.862  Positive charged surface: 344.355  Negative charged surface: 170.507  Volume: 255
  Hydrophobic surface: 204.125  Hydrophilic surface: 310.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.