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NCID-ZINC04983383

 MMsINC code: MMs02423736
Type: Neutral
Formula: C9H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(N)=N)c1N
InChI:   InChI=1/C9H15N5O4/c10-7(11)3-1-13-14(8(3)12)9-6(17)5(16)4(2-15)18-9/h1,4-6,9,15-17H,2,12H2,(H3,10,11)/t4-,5+,6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=96.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.23546  SlogP: -2.54363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106333  Sterimol/B1: 3.19048  Sterimol/B2: 3.58178  Sterimol/B3: 3.67773
  Sterimol/B4: 4.46033  Sterimol/L: 12.7967 
 
 Surface and Volume Properties
  Accessible surface: 442.888  Positive charged surface: 330.86  Negative charged surface: 112.028  Volume: 220.125
  Hydrophobic surface: 140.03  Hydrophilic surface: 302.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02423737
NCID-ZINC04983383