PUBCHEM-ZINC03872875

MMsINC code: MMs03081555

• Type: Neutral
• Formula: C₁₈H₁₉IN₆O₄
• SMILES: Ic1cc(ccc1)CNc1ncnc2n(cnc12)C1OC(C(=O)NC)C(O)C1O
• InChI: InChI=1/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=112.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.292 g/mol
• logS: -4.17279
• SlogP: 0.7701
• Reactive groups: 0

Topological Properties

• Globularity: 0.055366
• Sterimol/B1: 2.23865
• Sterimol/B2: 3.90342
• Sterimol/B3: 4.99291
• Sterimol/B4: 8.331
• Sterimol/L: 19.8018

Surface and Volume Properties

• Accessible surface: 689.415
• Positive charged surface: 446.804
• Negative charged surface: 242.612
• Volume: 375.5
• Hydrophobic surface: 456.441
• Hydrophilic surface: 232.974

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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