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NCID-ZINC04963374

 MMsINC code: MMs02420009
Type: Neutral
Formula: C10H12FN5O3
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(C)C(O)C1O
InChI:   InChI=1/C10H12FN5O3/c1-3-5(17)6(18)9(19-3)16-2-13-4-7(12)14-10(11)15-8(4)16/h2-3,5-6,9,17-18H,1H3,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.236 g/mol  logS: -2.38915  SlogP: -0.7178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785098  Sterimol/B1: 2.53097  Sterimol/B2: 2.60585  Sterimol/B3: 4.44477
  Sterimol/B4: 5.91618  Sterimol/L: 13.8229 
 
 Surface and Volume Properties
  Accessible surface: 454.964  Positive charged surface: 310.962  Negative charged surface: 144.003  Volume: 220.875
  Hydrophobic surface: 191.738  Hydrophilic surface: 263.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02420010
NCID-ZINC04963374