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BACHEM-ZINC04899768

 MMsINC code: MMs00485305
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C(N)C1N(CCC1)C(=O)C(N)Cc1nc[nH]c1
InChI:   InChI=1/C11H17N5O2/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -0.76593  SlogP: -1.24423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103377  Sterimol/B1: 2.097  Sterimol/B2: 3.01884  Sterimol/B3: 4.97779
  Sterimol/B4: 5.28036  Sterimol/L: 13.8143 
 
 Surface and Volume Properties
  Accessible surface: 468.942  Positive charged surface: 359.711  Negative charged surface: 109.231  Volume: 235.25
  Hydrophobic surface: 243.216  Hydrophilic surface: 225.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485306
BACHEM-ZINC04899768